190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.291000 0.000000 0.000000 }, { -7.645500 13.242394 0.000000 }, { 0.000000 0.000000 15.573000 }] Gd 7.645500 4.414220 11.679750 1.805297 Gd -0.000000 8.828174 11.679750 1.805297 Gd -0.000000 8.828174 3.893250 1.805297 Gd 7.645500 4.414220 3.893250 1.805297 Fe 7.645500 0.000000 0.000000 0.992488 Fe 3.822750 6.621197 0.000000 0.992558 Fe -3.822750 6.621197 0.000000 0.992413 Fe 7.645500 0.000000 7.786500 0.992514 Fe -3.822750 6.621197 7.786500 0.992441 Fe 3.822750 6.621197 7.786500 0.992430 H 3.983306 0.699198 13.110909 0.124676 H 6.259371 9.443151 13.110909 0.124677 H 12.693824 3.100044 13.110909 0.124671 H 3.662195 12.543196 13.110909 0.124676 H 1.386129 3.799243 13.110909 0.124677 H -5.048324 10.142350 13.110909 0.124671 H -3.662195 12.543196 10.248591 0.124674 H -1.386129 3.799243 10.248591 0.124676 H 5.048324 10.142350 10.248591 0.124673 H 11.307695 0.699198 10.248591 0.124674 H 9.031629 9.443151 10.248591 0.124676 H 2.597176 3.100044 10.248591 0.124673 H 3.662195 12.543196 2.462091 0.124676 H 1.386129 3.799243 2.462091 0.124677 H -5.048324 10.142350 2.462091 0.124671 H 3.983306 0.699198 2.462091 0.124676 H 6.259371 9.443151 2.462091 0.124677 H 12.693824 3.100044 2.462091 0.124671 H 11.307695 0.699198 5.324409 0.124674 H 9.031629 9.443151 5.324409 0.124676 H 2.597176 3.100044 5.324409 0.124673 H -3.662195 12.543196 5.324409 0.124674 H -1.386129 3.799243 5.324409 0.124676 H 5.048324 10.142350 5.324409 0.124673 H 2.294797 1.324902 11.679750 0.097381 H 7.645500 10.592591 11.679750 0.097384 H 12.996203 1.324902 11.679750 0.097381 H 5.350703 11.917492 11.679750 0.097381 H 0.000000 2.649803 11.679750 0.097385 H -5.350703 11.917492 11.679750 0.097381 H 5.350703 11.917492 3.893250 0.097381 H 0.000000 2.649803 3.893250 0.097384 H -5.350703 11.917492 3.893250 0.097381 H 2.294797 1.324902 3.893250 0.097381 H 7.645500 10.592591 3.893250 0.097385 H 12.996203 1.324902 3.893250 0.097381 C 4.095694 1.420909 12.533150 -0.131479 C 5.277689 2.141295 12.522249 0.142682 C 6.455096 1.839369 13.416140 0.586987 C 6.828196 8.984964 12.533150 -0.131479 C 6.861072 7.601134 12.522249 0.142666 C 6.010892 6.732433 13.416140 0.586990 C 12.012610 2.836521 12.533150 -0.131480 C 10.797740 3.499965 12.522249 0.142675 C 10.470512 4.670592 13.416140 0.586991 C 3.549806 11.821485 12.533150 -0.131478 C 2.367811 11.101099 12.522249 0.142682 C 1.190404 11.403025 13.416140 0.586987 C 0.817304 4.257430 12.533150 -0.131479 C 0.784428 5.641260 12.522249 0.142666 C 1.634608 6.509961 13.416140 0.586990 C -4.367110 10.405873 12.533150 -0.131480 C -3.152240 9.742429 12.522249 0.142675 C -2.825012 8.571802 13.416140 0.586991 C -3.549806 11.821485 10.826350 -0.131481 C -2.367811 11.101099 10.837251 0.142675 C -1.190404 11.403025 9.943361 0.586995 C -0.817304 4.257430 10.826350 -0.131475 C -0.784428 5.641260 10.837251 0.142675 C -1.634608 6.509961 9.943361 0.586985 C 4.367110 10.405873 10.826350 -0.131482 C 3.152240 9.742429 10.837251 0.142671 C 2.825012 8.571802 9.943361 0.586994 C 11.195306 1.420909 10.826350 -0.131481 C 10.013311 2.141295 10.837251 0.142675 C 8.835904 1.839369 9.943361 0.586995 C 8.462804 8.984964 10.826350 -0.131475 C 8.429928 7.601134 10.837251 0.142675 C 9.280108 6.732433 9.943361 0.586985 C 3.278390 2.836521 10.826350 -0.131482 C 4.493260 3.499965 10.837251 0.142671 C 4.820488 4.670592 9.943361 0.586994 C 3.549806 11.821485 3.039850 -0.131479 C 2.367811 11.101099 3.050751 0.142682 C 1.190404 11.403025 2.156861 0.586987 C 0.817304 4.257430 3.039850 -0.131479 C 0.784428 5.641260 3.050751 0.142666 C 1.634608 6.509961 2.156861 0.586990 C -4.367110 10.405873 3.039850 -0.131480 C -3.152240 9.742429 3.050751 0.142675 C -2.825012 8.571802 2.156861 0.586991 C 4.095694 1.420909 3.039850 -0.131479 C 5.277689 2.141295 3.050751 0.142682 C 6.455096 1.839369 2.156861 0.586987 C 6.828196 8.984964 3.039850 -0.131479 C 6.861072 7.601134 3.050751 0.142666 C 6.010892 6.732433 2.156861 0.586990 C 12.012610 2.836521 3.039850 -0.131480 C 10.797740 3.499965 3.050751 0.142675 C 10.470512 4.670592 2.156861 0.586991 C 11.195306 1.420909 4.746650 -0.131481 C 10.013311 2.141295 4.735749 0.142675 C 8.835904 1.839369 5.629639 0.586995 C 8.462804 8.984964 4.746650 -0.131475 C 8.429928 7.601134 4.735749 0.142675 C 9.280108 6.732433 5.629639 0.586985 C 3.278390 2.836521 4.746650 -0.131482 C 4.493260 3.499965 4.735749 0.142671 C 4.820488 4.670592 5.629639 0.586994 C -3.549806 11.821485 4.746650 -0.131481 C -2.367811 11.101099 4.735749 0.142675 C -1.190404 11.403025 5.629639 0.586995 C -0.817304 4.257430 4.746650 -0.131475 C -0.784428 5.641260 4.735749 0.142675 C -1.634608 6.509961 5.629639 0.586985 C 4.367110 10.405873 4.746650 -0.131482 C 3.152240 9.742429 4.735749 0.142671 C 2.825012 8.571802 5.629639 0.586994 C 3.099868 1.789710 11.679750 -0.045891 C 7.645500 9.662975 11.679750 -0.045885 C 12.191132 1.789710 11.679750 -0.045895 C 4.545632 11.452684 11.679750 -0.045892 C 0.000000 3.579419 11.679750 -0.045885 C -4.545632 11.452684 11.679750 -0.045895 C 4.545632 11.452684 3.893250 -0.045891 C 0.000000 3.579419 3.893250 -0.045885 C -4.545632 11.452684 3.893250 -0.045895 C 3.099868 1.789710 3.893250 -0.045892 C 7.645500 9.662975 3.893250 -0.045885 C 12.191132 1.789710 3.893250 -0.045895 N 5.478383 3.162946 11.679750 -0.329062 N 7.645500 6.916502 11.679750 -0.329053 N 9.812617 3.162946 11.679750 -0.329053 N 2.167117 10.079448 11.679750 -0.329062 N 0.000000 6.325892 11.679750 -0.329054 N -2.167117 10.079448 11.679750 -0.329053 N 2.167117 10.079448 3.893250 -0.329062 N 0.000000 6.325892 3.893250 -0.329053 N -2.167117 10.079448 3.893250 -0.329053 N 5.478383 3.162946 3.893250 -0.329062 N 7.645500 6.916502 3.893250 -0.329054 N 9.812617 3.162946 3.893250 -0.329053 O 7.439836 2.639209 13.341389 -0.598685 O 6.359527 0.826325 14.138727 -0.534402 O 6.211204 5.479703 13.341389 -0.598660 O 5.181355 7.321720 14.138727 -0.534433 O 9.285460 5.123482 13.341389 -0.598674 O 11.395618 5.094349 14.138727 -0.534387 O 0.205664 10.603185 13.341389 -0.598685 O 1.285973 12.416069 14.138727 -0.534402 O 1.434296 7.762691 13.341389 -0.598659 O 2.464145 5.920674 14.138727 -0.534433 O -1.639960 8.118912 13.341389 -0.598674 O -3.750118 8.148045 14.138727 -0.534387 O -0.205664 10.603185 10.018111 -0.598718 O -1.285973 12.416069 9.220773 -0.534392 O -1.434296 7.762691 10.018111 -0.598649 O -2.464145 5.920674 9.220773 -0.534402 O 1.639960 8.118912 10.018111 -0.598685 O 3.750118 8.148045 9.220773 -0.534385 O 7.851164 2.639209 10.018111 -0.598718 O 8.931473 0.826325 9.220773 -0.534392 O 9.079796 5.479703 10.018111 -0.598649 O 10.109645 7.321720 9.220773 -0.534403 O 6.005540 5.123482 10.018111 -0.598686 O 3.895382 5.094349 9.220773 -0.534386 O 0.205664 10.603185 2.231611 -0.598685 O 1.285973 12.416069 1.434273 -0.534402 O 1.434296 7.762691 2.231611 -0.598658 O 2.464145 5.920674 1.434273 -0.534434 O -1.639960 8.118912 2.231611 -0.598674 O -3.750118 8.148045 1.434273 -0.534387 O 7.439836 2.639209 2.231611 -0.598685 O 6.359527 0.826325 1.434273 -0.534402 O 6.211204 5.479703 2.231611 -0.598659 O 5.181355 7.321720 1.434273 -0.534432 O 9.285460 5.123482 2.231611 -0.598674 O 11.395618 5.094349 1.434273 -0.534387 O 7.851164 2.639209 5.554889 -0.598718 O 8.931473 0.826325 6.352227 -0.534392 O 9.079796 5.479703 5.554889 -0.598649 O 10.109645 7.321720 6.352227 -0.534402 O 6.005540 5.123482 5.554889 -0.598685 O 3.895382 5.094349 6.352227 -0.534385 O -0.205664 10.603185 5.554889 -0.598718 O -1.285973 12.416069 6.352227 -0.534393 O -1.434296 7.762691 5.554889 -0.598649 O -2.464145 5.920674 6.352227 -0.534402 O 1.639960 8.118912 5.554889 -0.598685 O 3.750118 8.148045 6.352227 -0.534386 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Gd 7.645500 4.414220 11.679750 1.805297 171.347963 0.42643160E+04 0.15941024E+06 22.227820 19.391488 1.765077 2.222539 0.996030 86.771951 221.743719 0.495490 0.330677 -1.254708 0.000003 -0.000081 0.000005 0.000082 -0.000000 0.000003 -0.000001 -0.000083 0.706709 -0.117826 -0.117744 0.235570 24.451711 27.471541 0.000045 0.000254 27.471991 -0.000057 18.411601 0.000353 2 Gd -0.000000 8.828174 11.679750 1.805297 171.347958 0.42643159E+04 0.15941024E+06 22.227821 19.391489 1.765076 2.222539 0.996030 86.771958 221.743750 0.495490 0.330677 -1.254708 -0.000003 0.000081 0.000006 0.000082 -0.000000 -0.000003 0.000001 -0.000083 0.706709 -0.117826 -0.117743 0.235570 24.451712 27.471537 0.000049 -0.000249 27.471997 0.000058 18.411601 0.000353 3 Gd -0.000000 8.828174 3.893250 1.805297 171.347920 0.42643153E+04 0.15941021E+06 22.227819 19.391488 1.765076 2.222538 0.996030 86.771959 221.743759 0.495490 0.330677 -1.254708 -0.000003 0.000081 -0.000006 0.000082 -0.000000 0.000003 -0.000001 -0.000083 0.706709 -0.117826 -0.117743 0.235570 24.451709 27.471539 0.000046 0.000255 27.471990 -0.000057 18.411598 0.000353 4 Gd 7.645500 4.414220 3.893250 1.805297 171.347944 0.42643162E+04 0.15941025E+06 22.227818 19.391488 1.765077 2.222539 0.996030 86.771950 221.743714 0.495490 0.330677 -1.254708 0.000003 -0.000082 -0.000005 0.000082 -0.000000 -0.000003 0.000001 -0.000083 0.706709 -0.117826 -0.117744 0.235570 24.451707 27.471531 0.000049 -0.000249 27.471993 0.000058 18.411596 0.000353 5 Fe 7.645500 0.000000 0.000000 0.992488 168.800325 0.32267281E+04 0.11707090E+06 23.834187 17.988882 0.074704 1.834930 0.999250 52.127348 149.461603 0.448892 0.376077 -1.167570 -0.000000 -0.000000 -0.000000 0.000000 -0.160041 -0.000005 -0.000008 0.389643 0.383016 -0.315964 0.127672 0.188292 30.352279 18.973770 -11.461999 -0.000001 29.581278 0.000002 42.501789 3.848743 6 Fe 3.822750 6.621197 0.000000 0.992558 168.770057 0.32260562E+04 0.11704023E+06 23.831556 17.987089 0.074772 1.834998 0.999249 52.122230 149.442072 0.448913 0.376081 -1.167570 -0.000000 0.000000 0.000000 0.000000 0.249201 0.000002 -0.000004 0.080684 0.382887 -0.316260 0.127629 0.188631 30.348763 36.851492 1.137830 -0.000004 11.698095 -0.000000 42.496703 3.848539 7 Fe -3.822750 6.621197 0.000000 0.992413 168.806197 0.32268622E+04 0.11707720E+06 23.834916 17.989425 0.074670 1.834923 0.999250 52.127785 149.464650 0.448878 0.376084 -1.167563 0.000000 -0.000000 0.000000 0.000000 -0.089264 -0.000005 0.000000 -0.471914 0.382862 -0.316087 0.127621 0.188467 30.353223 17.003580 10.324536 0.000002 31.552836 0.000002 42.503253 3.848635 8 Fe 7.645500 0.000000 7.786500 0.992514 168.790672 0.32265335E+04 0.11706211E+06 23.833460 17.988468 0.074724 1.834956 0.999250 52.125524 149.455432 0.448893 0.376083 -1.167566 0.000000 -0.000000 0.000000 0.000000 0.159883 -0.000002 0.000003 0.390049 0.382957 -0.316011 0.127652 0.188358 30.351198 18.973205 11.461569 -0.000000 29.580260 0.000000 42.500128 3.848611 9 Fe -3.822750 6.621197 7.786500 0.992441 168.803663 0.32268047E+04 0.11707432E+06 23.834395 17.989026 0.074734 1.834934 0.999250 52.128094 149.463899 0.448893 0.376074 -1.167573 -0.000000 -0.000000 0.000000 0.000000 -0.248836 -0.000004 -0.000007 0.082038 0.383032 -0.316033 0.127677 0.188356 30.352541 36.856100 -1.137832 0.000001 11.699336 0.000001 42.502189 3.848679 10 Fe 3.822750 6.621197 7.786500 0.992430 168.812891 0.32270063E+04 0.11708374E+06 23.835444 17.989758 0.074681 1.834914 0.999250 52.129044 149.469136 0.448877 0.376082 -1.167565 -0.000000 -0.000000 0.000000 0.000000 0.088719 -0.000026 -0.000001 -0.472035 0.383043 -0.315982 0.127681 0.188301 30.353937 17.004012 -10.324849 0.000007 31.553614 -0.000009 42.504183 3.848657 11 H 3.983306 0.699198 13.110909 0.124676 1.181854 0.87260322E+01 0.86531632E+02 1.766835 1.667513 -1.120376 2.351494 0.996990 3.386346 9.172014 0.516886 1.194959 -0.729636 -0.004793 -0.028327 0.023518 0.037128 0.005766 -0.002546 -0.013753 -0.000808 -0.000181 -0.013969 -0.002109 0.016078 1.804392 1.482045 0.083324 0.013052 2.162396 -0.441487 1.768736 0.000001 12 H 6.259371 9.443151 13.110909 0.124677 1.181829 0.87257834E+01 0.86528348E+02 1.766791 1.667475 -1.120359 2.351503 0.996990 3.386306 9.171793 0.516900 1.194938 -0.729641 -0.022135 0.018315 0.023519 0.037128 -0.003233 -0.010638 0.009083 -0.009586 -0.000180 -0.013970 -0.002109 0.016080 1.804347 1.920095 -0.336250 -0.388849 1.724253 0.209433 1.768691 0.000001 13 H 12.693824 3.100044 13.110909 0.124671 1.181920 0.87266545E+01 0.86539520E+02 1.766914 1.667583 -1.120406 2.351475 0.996989 3.386454 9.172458 0.516869 1.194974 -0.729632 0.026927 0.010012 0.023518 0.037127 -0.002534 0.013183 0.004672 0.010393 -0.000186 -0.013970 -0.002108 0.016078 1.804475 2.064570 0.252955 0.375839 1.580039 0.232063 1.768815 0.000001 14 H 3.662195 12.543196 13.110909 0.124676 1.181855 0.87260369E+01 0.86531687E+02 1.766835 1.667513 -1.120377 2.351494 0.996990 3.386347 9.172016 0.516886 1.194959 -0.729636 0.004793 0.028327 0.023518 0.037128 0.005766 0.002546 0.013753 -0.000808 -0.000181 -0.013969 -0.002109 0.016078 1.804392 1.482045 0.083325 -0.013052 2.162396 0.441487 1.768736 0.000001 15 H 1.386129 3.799243 13.110909 0.124677 1.181829 0.87257839E+01 0.86528359E+02 1.766792 1.667475 -1.120359 2.351503 0.996990 3.386306 9.171795 0.516900 1.194939 -0.729641 0.022135 -0.018315 0.023519 0.037128 -0.003233 0.010638 -0.009083 -0.009586 -0.000179 -0.013970 -0.002109 0.016080 1.804347 1.920096 -0.336250 0.388849 1.724253 -0.209433 1.768692 0.000000 16 H -5.048324 10.142350 13.110909 0.124671 1.181919 0.87266504E+01 0.86539470E+02 1.766914 1.667583 -1.120406 2.351475 0.996989 3.386453 9.172455 0.516869 1.194974 -0.729632 -0.026927 -0.010012 0.023518 0.037127 -0.002534 -0.013183 -0.004672 0.010393 -0.000186 -0.013970 -0.002108 0.016078 1.804474 2.064569 0.252955 -0.375839 1.580039 -0.232063 1.768815 0.000001 17 H -3.662195 12.543196 10.248591 0.124674 1.181906 0.87265219E+01 0.86537875E+02 1.766901 1.667571 -1.120402 2.351479 0.996990 3.386427 9.172367 0.516871 1.194975 -0.729632 -0.004793 0.028327 -0.023517 0.037127 -0.005767 0.002546 -0.013753 -0.000808 -0.000186 -0.013969 -0.002109 0.016078 1.804462 1.482095 -0.083329 -0.013053 2.162488 -0.441514 1.768802 0.000001 18 H -1.386129 3.799243 10.248591 0.124676 1.181840 0.87259008E+01 0.86529896E+02 1.766811 1.667493 -1.120376 2.351493 0.996990 3.386325 9.171897 0.516894 1.194948 -0.729638 -0.022135 -0.018314 -0.023519 0.037128 0.003232 0.010638 0.009082 -0.009585 -0.000179 -0.013970 -0.002109 0.016079 1.804367 1.920117 0.336255 0.388855 1.724272 0.209436 1.768711 0.000001 19 H 5.048324 10.142350 10.248591 0.124673 1.181864 0.87261182E+01 0.86532557E+02 1.766830 1.667509 -1.120388 2.351485 0.996990 3.386369 9.172031 0.516893 1.194942 -0.729640 0.026928 -0.010011 -0.023519 0.037128 0.002535 -0.013185 0.004671 0.010394 -0.000180 -0.013971 -0.002110 0.016081 1.804387 2.064462 -0.252936 -0.375810 1.579968 0.232045 1.768731 0.000000 20 H 11.307695 0.699198 10.248591 0.124674 1.181906 0.87265206E+01 0.86537860E+02 1.766901 1.667571 -1.120402 2.351479 0.996990 3.386427 9.172367 0.516871 1.194975 -0.729632 0.004793 -0.028327 -0.023517 0.037127 -0.005767 -0.002546 0.013753 -0.000808 -0.000186 -0.013969 -0.002109 0.016078 1.804462 1.482095 -0.083329 0.013053 2.162487 0.441514 1.768802 0.000001 21 H 9.031629 9.443151 10.248591 0.124676 1.181840 0.87258995E+01 0.86529880E+02 1.766811 1.667493 -1.120376 2.351493 0.996990 3.386325 9.171897 0.516894 1.194948 -0.729638 0.022135 0.018314 -0.023519 0.037128 0.003232 -0.010638 -0.009082 -0.009585 -0.000179 -0.013970 -0.002108 0.016079 1.804367 1.920117 0.336255 -0.388855 1.724272 -0.209436 1.768711 0.000001 22 H 2.597176 3.100044 10.248591 0.124673 1.181865 0.87261233E+01 0.86532617E+02 1.766830 1.667509 -1.120389 2.351484 0.996990 3.386370 9.172033 0.516893 1.194941 -0.729640 -0.026928 0.010011 -0.023519 0.037128 0.002535 0.013185 -0.004671 0.010394 -0.000180 -0.013971 -0.002110 0.016081 1.804387 2.064462 -0.252936 0.375810 1.579968 -0.232045 1.768731 0.000000 23 H 3.662195 12.543196 2.462091 0.124676 1.181854 0.87260331E+01 0.86531643E+02 1.766835 1.667513 -1.120376 2.351494 0.996990 3.386346 9.172014 0.516886 1.194959 -0.729636 0.004793 0.028327 -0.023518 0.037128 0.005766 -0.002546 -0.013753 -0.000808 -0.000181 -0.013969 -0.002109 0.016078 1.804392 1.482045 0.083325 0.013052 2.162396 -0.441487 1.768736 0.000001 24 H 1.386129 3.799243 2.462091 0.124677 1.181828 0.87257785E+01 0.86528293E+02 1.766791 1.667475 -1.120358 2.351503 0.996990 3.386305 9.171792 0.516900 1.194939 -0.729641 0.022135 -0.018315 -0.023519 0.037128 -0.003233 -0.010638 0.009083 -0.009586 -0.000180 -0.013970 -0.002109 0.016080 1.804347 1.920096 -0.336250 -0.388849 1.724253 0.209433 1.768691 0.000001 25 H -5.048324 10.142350 2.462091 0.124671 1.181919 0.87266491E+01 0.86539455E+02 1.766913 1.667583 -1.120405 2.351475 0.996989 3.386453 9.172455 0.516869 1.194974 -0.729632 -0.026927 -0.010012 -0.023518 0.037127 -0.002534 0.013183 0.004672 0.010393 -0.000186 -0.013970 -0.002108 0.016078 1.804474 2.064569 0.252955 0.375839 1.580039 0.232063 1.768815 0.000001 26 H 3.983306 0.699198 2.462091 0.124676 1.181854 0.87260357E+01 0.86531670E+02 1.766835 1.667513 -1.120377 2.351494 0.996990 3.386347 9.172015 0.516887 1.194958 -0.729636 -0.004793 -0.028327 -0.023518 0.037128 0.005766 0.002546 0.013753 -0.000808 -0.000181 -0.013969 -0.002109 0.016078 1.804392 1.482045 0.083324 -0.013052 2.162396 0.441487 1.768735 0.000001 27 H 6.259371 9.443151 2.462091 0.124677 1.181829 0.87257836E+01 0.86528353E+02 1.766792 1.667475 -1.120359 2.351503 0.996990 3.386306 9.171794 0.516900 1.194938 -0.729641 -0.022135 0.018315 -0.023519 0.037128 -0.003233 0.010638 -0.009083 -0.009586 -0.000179 -0.013970 -0.002109 0.016080 1.804347 1.920096 -0.336250 0.388849 1.724253 -0.209433 1.768692 0.000001 28 H 12.693824 3.100044 2.462091 0.124671 1.181919 0.87266493E+01 0.86539460E+02 1.766914 1.667583 -1.120405 2.351475 0.996989 3.386453 9.172456 0.516869 1.194975 -0.729632 0.026927 0.010012 -0.023518 0.037127 -0.002534 -0.013183 -0.004672 0.010393 -0.000186 -0.013970 -0.002108 0.016078 1.804474 2.064570 0.252955 -0.375839 1.580039 -0.232063 1.768815 0.000001 29 H 11.307695 0.699198 5.324409 0.124674 1.181906 0.87265257E+01 0.86537919E+02 1.766901 1.667571 -1.120402 2.351479 0.996990 3.386428 9.172369 0.516871 1.194975 -0.729632 0.004793 -0.028327 0.023517 0.037127 -0.005767 0.002546 -0.013753 -0.000808 -0.000186 -0.013969 -0.002109 0.016078 1.804462 1.482095 -0.083329 -0.013053 2.162488 -0.441514 1.768802 0.000001 30 H 9.031629 9.443151 5.324409 0.124676 1.181841 0.87259046E+01 0.86529940E+02 1.766811 1.667493 -1.120377 2.351493 0.996990 3.386326 9.171899 0.516894 1.194947 -0.729639 0.022135 0.018314 0.023519 0.037128 0.003232 0.010638 0.009082 -0.009585 -0.000179 -0.013970 -0.002108 0.016079 1.804367 1.920117 0.336255 0.388855 1.724273 0.209436 1.768711 0.000001 31 H 2.597176 3.100044 5.324409 0.124673 1.181864 0.87261129E+01 0.86532491E+02 1.766830 1.667509 -1.120388 2.351485 0.996990 3.386368 9.172028 0.516893 1.194942 -0.729640 -0.026928 0.010011 0.023519 0.037128 0.002535 -0.013185 0.004671 0.010394 -0.000180 -0.013971 -0.002110 0.016081 1.804387 2.064462 -0.252936 -0.375810 1.579968 0.232045 1.768730 0.000000 32 H -3.662195 12.543196 5.324409 0.124674 1.181906 0.87265219E+01 0.86537875E+02 1.766901 1.667571 -1.120402 2.351479 0.996990 3.386427 9.172367 0.516871 1.194975 -0.729632 -0.004793 0.028327 0.023517 0.037127 -0.005767 -0.002546 0.013753 -0.000808 -0.000186 -0.013969 -0.002109 0.016078 1.804462 1.482095 -0.083329 0.013053 2.162488 0.441514 1.768802 0.000001 33 H -1.386129 3.799243 5.324409 0.124676 1.181841 0.87259062E+01 0.86529962E+02 1.766811 1.667493 -1.120377 2.351493 0.996990 3.386326 9.171900 0.516894 1.194948 -0.729638 -0.022135 -0.018314 0.023519 0.037128 0.003232 -0.010638 -0.009082 -0.009585 -0.000179 -0.013970 -0.002108 0.016079 1.804367 1.920118 0.336255 -0.388855 1.724273 -0.209436 1.768711 0.000001 34 H 5.048324 10.142350 5.324409 0.124673 1.181864 0.87261200E+01 0.86532584E+02 1.766831 1.667510 -1.120389 2.351484 0.996990 3.386369 9.172033 0.516893 1.194942 -0.729640 0.026928 -0.010011 0.023519 0.037128 0.002535 0.013185 -0.004671 0.010394 -0.000180 -0.013971 -0.002110 0.016081 1.804388 2.064463 -0.252936 0.375810 1.579969 -0.232045 1.768731 0.000000 35 H 2.294797 1.324902 11.679750 0.097381 1.084779 0.76093990E+01 0.72415124E+02 1.622328 1.519398 -0.725038 2.523610 0.999782 3.244856 8.416835 0.565722 1.137691 -0.743791 -0.028684 -0.016561 -0.000000 0.033122 0.006678 0.004381 -0.007588 0.007711 -0.005300 -0.013417 0.004823 0.008594 1.664148 2.042351 0.294274 0.010280 1.702554 -0.017807 1.247538 0.000011 36 H 7.645500 10.592591 11.679750 0.097384 1.084766 0.76092832E+01 0.72413750E+02 1.622316 1.519388 -0.725034 2.523615 0.999782 3.244831 8.416756 0.565723 1.137692 -0.743791 0.000000 0.033123 0.000000 0.033123 0.000000 -0.008762 -0.000000 -0.015422 -0.005299 -0.013417 0.004823 0.008594 1.664135 1.532643 -0.000001 -0.020560 2.212233 0.000001 1.247530 0.000011 37 H 12.996203 1.324902 11.679750 0.097381 1.084782 0.76094421E+01 0.72415734E+02 1.622341 1.519411 -0.725036 2.523611 0.999782 3.244863 8.416902 0.565714 1.137703 -0.743788 0.028684 -0.016561 0.000001 0.033122 -0.006678 0.004381 0.007588 0.007711 -0.005301 -0.013417 0.004823 0.008594 1.664161 2.042367 -0.294276 0.010280 1.702568 0.017807 1.247548 0.000011 38 H 5.350703 11.917492 11.679750 0.097381 1.084779 0.76093991E+01 0.72415124E+02 1.622328 1.519398 -0.725038 2.523610 0.999782 3.244856 8.416835 0.565722 1.137691 -0.743791 0.028684 0.016561 -0.000000 0.033122 0.006678 -0.004381 0.007588 0.007711 -0.005300 -0.013417 0.004823 0.008594 1.664148 2.042351 0.294274 -0.010280 1.702554 0.017807 1.247538 0.000011 39 H 0.000000 2.649803 11.679750 0.097385 1.084766 0.76092819E+01 0.72413733E+02 1.622316 1.519387 -0.725034 2.523615 0.999782 3.244831 8.416755 0.565724 1.137692 -0.743791 -0.000000 -0.033123 0.000000 0.033123 0.000000 0.008762 0.000000 -0.015422 -0.005299 -0.013417 0.004823 0.008594 1.664135 1.532643 -0.000001 0.020560 2.212232 -0.000001 1.247530 0.000011 40 H -5.350703 11.917492 11.679750 0.097381 1.084782 0.76094396E+01 0.72415709E+02 1.622341 1.519411 -0.725036 2.523611 0.999782 3.244862 8.416901 0.565714 1.137704 -0.743788 -0.028684 0.016561 0.000001 0.033122 -0.006678 -0.004381 -0.007588 0.007711 -0.005301 -0.013417 0.004823 0.008594 1.664161 2.042367 -0.294276 -0.010280 1.702568 -0.017807 1.247548 0.000011 41 H 5.350703 11.917492 3.893250 0.097381 1.084779 0.76093977E+01 0.72415107E+02 1.622328 1.519398 -0.725038 2.523610 0.999782 3.244856 8.416834 0.565722 1.137690 -0.743791 0.028684 0.016561 0.000000 0.033122 0.006678 0.004381 -0.007588 0.007711 -0.005300 -0.013417 0.004823 0.008594 1.664147 2.042350 0.294274 0.010280 1.702554 -0.017807 1.247538 0.000011 42 H 0.000000 2.649803 3.893250 0.097384 1.084766 0.76092832E+01 0.72413750E+02 1.622316 1.519388 -0.725034 2.523615 0.999782 3.244831 8.416756 0.565723 1.137692 -0.743791 -0.000000 -0.033123 -0.000000 0.033123 0.000000 -0.008762 -0.000000 -0.015422 -0.005299 -0.013417 0.004823 0.008594 1.664135 1.532643 -0.000001 -0.020560 2.212233 0.000001 1.247530 0.000011 43 H -5.350703 11.917492 3.893250 0.097381 1.084782 0.76094394E+01 0.72415704E+02 1.622341 1.519411 -0.725036 2.523611 0.999782 3.244862 8.416900 0.565714 1.137704 -0.743788 -0.028684 0.016561 -0.000001 0.033122 -0.006678 0.004381 0.007588 0.007711 -0.005301 -0.013417 0.004823 0.008594 1.664161 2.042367 -0.294276 0.010280 1.702568 0.017807 1.247548 0.000011 44 H 2.294797 1.324902 3.893250 0.097381 1.084779 0.76093977E+01 0.72415106E+02 1.622328 1.519398 -0.725038 2.523610 0.999782 3.244856 8.416834 0.565722 1.137690 -0.743791 -0.028684 -0.016561 0.000000 0.033122 0.006678 -0.004381 0.007588 0.007711 -0.005300 -0.013417 0.004823 0.008594 1.664147 2.042350 0.294274 -0.010280 1.702554 0.017807 1.247538 0.000011 45 H 7.645500 10.592591 3.893250 0.097385 1.084766 0.76092814E+01 0.72413722E+02 1.622315 1.519387 -0.725034 2.523615 0.999782 3.244831 8.416753 0.565724 1.137691 -0.743791 0.000000 0.033123 -0.000000 0.033123 0.000000 0.008762 0.000000 -0.015422 -0.005299 -0.013417 0.004823 0.008594 1.664134 1.532642 -0.000001 0.020560 2.212231 -0.000001 1.247529 0.000011 46 H 12.996203 1.324902 3.893250 0.097381 1.084782 0.76094418E+01 0.72415728E+02 1.622341 1.519411 -0.725036 2.523611 0.999782 3.244863 8.416901 0.565714 1.137703 -0.743788 0.028684 -0.016561 -0.000001 0.033122 -0.006678 -0.004381 -0.007588 0.007711 -0.005301 -0.013417 0.004823 0.008594 1.664161 2.042367 -0.294276 -0.010280 1.702568 -0.017807 1.247547 0.000011 47 C 4.095694 1.420909 12.533150 -0.131479 29.349074 0.40445901E+03 0.93488183E+04 8.258232 6.728366 0.113045 2.019030 0.999686 28.713728 82.140935 0.631318 0.419736 -1.060940 -0.004130 0.012732 -0.014466 0.019708 -0.011977 -0.028104 0.005166 -0.032204 0.055783 -0.040659 0.004881 0.035778 8.909630 10.326918 0.815109 2.307168 9.155769 -2.424781 7.246203 0.000211 48 C 5.277689 2.141295 12.522249 0.142682 31.087708 0.37741933E+03 0.85523564E+04 8.754376 6.610184 0.029344 2.041360 0.999399 25.503868 71.638536 0.622602 0.434144 -1.054713 -0.033534 0.042628 -0.052180 0.075262 -0.028405 -0.031929 0.037551 -0.065551 0.065036 -0.059125 -0.015618 0.074743 10.120205 11.714798 0.390497 3.566596 9.283865 -3.567218 9.361953 0.001691 49 C 6.455096 1.839369 13.416140 0.586987 23.201668 0.24872598E+03 0.51350710E+04 7.452568 5.575305 0.110165 2.099645 0.999536 22.068366 61.362137 0.633043 0.468649 -1.023273 0.061392 -0.017737 0.060819 0.088219 -0.038467 -0.056545 0.085053 -0.040353 0.103755 -0.072542 -0.060001 0.132544 8.637777 8.255602 0.114765 2.207732 9.160357 -3.881618 8.497371 0.002015 50 C 6.828196 8.984964 12.533150 -0.131479 29.349156 0.40446110E+03 0.93488735E+04 8.258233 6.728378 0.113049 2.019032 0.999686 28.713792 82.141001 0.631318 0.419735 -1.060941 0.013094 -0.002786 -0.014464 0.019708 -0.007956 0.018526 0.021757 0.036842 0.055782 -0.040659 0.004880 0.035778 8.909620 8.742621 0.099567 -3.253463 10.740070 -0.785667 7.246170 0.000211 51 C 6.861072 7.601134 12.522249 0.142666 31.087918 0.37742475E+03 0.85525040E+04 8.754388 6.610215 0.029533 2.041416 0.999399 25.504031 71.638941 0.622603 0.434142 -1.054715 0.053692 0.007730 -0.052182 0.075270 -0.014187 0.048473 0.008877 0.081963 0.065026 -0.059121 -0.015607 0.074728 10.120189 9.553360 0.857321 -4.872533 11.445314 -1.305090 9.361891 0.001692 52 C 6.010892 6.732433 13.416140 0.586990 23.201268 0.24872242E+03 0.51349711E+04 7.452456 5.575248 0.110076 2.099621 0.999536 22.068059 61.360803 0.633051 0.468646 -1.023276 -0.046056 -0.044301 0.060827 0.088225 0.001750 0.101927 0.006450 0.086797 0.103728 -0.072549 -0.059988 0.132536 8.637621 8.834614 -0.449192 -4.465336 8.581047 0.028908 8.497203 0.002016 53 C 12.012610 2.836521 12.533150 -0.131480 29.349304 0.40446190E+03 0.93489138E+04 8.258297 6.728401 0.113026 2.019021 0.999686 28.713948 82.142042 0.631314 0.419737 -1.060938 -0.008967 -0.009950 -0.014460 0.019710 0.019934 0.009576 -0.026919 -0.004635 0.055778 -0.040657 0.004883 0.035774 8.909705 10.154544 -0.914681 0.946367 9.328305 3.210492 7.246267 0.000211 54 C 10.797740 3.499965 12.522249 0.142675 31.087947 0.37742370E+03 0.85524836E+04 8.754423 6.610225 0.029426 2.041383 0.999399 25.504055 71.639275 0.622599 0.434145 -1.054712 -0.020153 -0.050366 -0.052170 0.075264 0.042587 -0.016558 -0.046423 -0.016418 0.065036 -0.059123 -0.015618 0.074740 10.120242 10.229847 -1.247947 1.305980 10.768927 4.872353 9.361952 0.001691 55 C 10.470512 4.670592 13.416140 0.586991 23.201850 0.24872822E+03 0.51351229E+04 7.452559 5.575297 0.110003 2.099585 0.999536 22.068470 61.362226 0.633050 0.468643 -1.023277 -0.015341 0.062025 0.060828 0.088218 0.036711 -0.045380 -0.091499 -0.046435 0.103736 -0.072549 -0.059993 0.132542 8.637763 9.033565 0.334367 2.257727 8.382368 3.852732 8.497355 0.002015 56 C 3.549806 11.821485 12.533150 -0.131478 29.349076 0.40445905E+03 0.93488195E+04 8.258233 6.728367 0.113045 2.019030 0.999686 28.713728 82.140939 0.631317 0.419736 -1.060940 0.004130 -0.012732 -0.014466 0.019708 -0.011977 0.028104 -0.005166 -0.032204 0.055783 -0.040659 0.004881 0.035778 8.909631 10.326921 0.815113 -2.307166 9.155769 2.424780 7.246202 0.000211 57 C 2.367811 11.101099 12.522249 0.142682 31.087713 0.37741938E+03 0.85523576E+04 8.754377 6.610184 0.029343 2.041360 0.999399 25.503870 71.638545 0.622602 0.434144 -1.054713 0.033534 -0.042628 -0.052180 0.075262 -0.028405 0.031929 -0.037551 -0.065551 0.065036 -0.059125 -0.015618 0.074743 10.120207 11.714801 0.390497 -3.566598 9.283865 3.567218 9.361954 0.001691 58 C 1.190404 11.403025 13.416140 0.586987 23.201672 0.24872602E+03 0.51350723E+04 7.452570 5.575307 0.110162 2.099644 0.999536 22.068370 61.362159 0.633043 0.468649 -1.023273 -0.061392 0.017737 0.060819 0.088219 -0.038467 0.056545 -0.085053 -0.040354 0.103755 -0.072543 -0.060001 0.132544 8.637779 8.255604 0.114765 -2.207733 9.160360 3.881620 8.497373 0.002015 59 C 0.817304 4.257430 12.533150 -0.131479 29.349160 0.40446116E+03 0.93488753E+04 8.258234 6.728378 0.113048 2.019032 0.999686 28.713794 82.141014 0.631318 0.419735 -1.060941 -0.013094 0.002786 -0.014464 0.019708 -0.007956 -0.018526 -0.021757 0.036842 0.055782 -0.040658 0.004880 0.035778 8.909622 8.742622 0.099567 3.253464 10.740072 0.785667 7.246171 0.000211 60 C 0.784428 5.641260 12.522249 0.142666 31.087925 0.37742483E+03 0.85525065E+04 8.754389 6.610216 0.029532 2.041416 0.999399 25.504035 71.638959 0.622603 0.434142 -1.054715 -0.053692 -0.007730 -0.052182 0.075270 -0.014187 -0.048473 -0.008877 0.081963 0.065026 -0.059121 -0.015607 0.074728 10.120191 9.553362 0.857321 4.872534 11.445316 1.305091 9.361893 0.001692 61 C 1.634608 6.509961 13.416140 0.586990 23.201283 0.24872260E+03 0.51349759E+04 7.452460 5.575250 0.110076 2.099620 0.999536 22.068069 61.360844 0.633050 0.468646 -1.023276 0.046056 0.044301 0.060827 0.088225 0.001750 -0.101927 -0.006450 0.086797 0.103728 -0.072549 -0.059988 0.132536 8.637626 8.834618 -0.449192 4.465339 8.581051 -0.028908 8.497208 0.002016 62 C -4.367110 10.405873 12.533150 -0.131480 29.349299 0.40446183E+03 0.93489117E+04 8.258296 6.728400 0.113026 2.019021 0.999686 28.713945 82.142026 0.631314 0.419737 -1.060938 0.008967 0.009950 -0.014460 0.019710 0.019934 -0.009576 0.026919 -0.004635 0.055778 -0.040657 0.004883 0.035774 8.909704 10.154542 -0.914681 -0.946367 9.328304 -3.210491 7.246266 0.000211 63 C -3.152240 9.742429 12.522249 0.142675 31.087942 0.37742364E+03 0.85524818E+04 8.754422 6.610225 0.029426 2.041383 0.999399 25.504052 71.639262 0.622599 0.434145 -1.054712 0.020153 0.050366 -0.052170 0.075264 0.042587 0.016558 0.046423 -0.016418 0.065036 -0.059123 -0.015618 0.074740 10.120241 10.229846 -1.247947 -1.305980 10.768925 -4.872352 9.361951 0.001691 64 C -2.825012 8.571802 13.416140 0.586991 23.201844 0.24872815E+03 0.51351211E+04 7.452557 5.575296 0.110005 2.099586 0.999536 22.068466 61.362209 0.633050 0.468643 -1.023277 0.015341 -0.062025 0.060828 0.088218 0.036711 0.045380 0.091498 -0.046435 0.103736 -0.072549 -0.059993 0.132542 8.637761 9.033563 0.334367 -2.257726 8.382366 -3.852731 8.497353 0.002015 65 C -3.549806 11.821485 10.826350 -0.131481 29.349194 0.40446038E+03 0.93488667E+04 8.258273 6.728386 0.113021 2.019021 0.999686 28.713849 82.141611 0.631315 0.419737 -1.060938 -0.004129 -0.012731 0.014470 0.019711 0.011976 0.028105 0.005168 -0.032205 0.055781 -0.040660 0.004880 0.035780 8.909677 10.326933 -0.815111 -2.307160 9.155852 -2.424830 7.246247 0.000211 66 C -2.367811 11.101099 10.837251 0.142675 31.087751 0.37742105E+03 0.85523988E+04 8.754353 6.610179 0.029324 2.041350 0.999399 25.503938 71.638581 0.622605 0.434142 -1.054715 -0.033534 -0.042625 0.052184 0.075263 0.028406 0.031928 0.037553 -0.065547 0.065041 -0.059124 -0.015621 0.074745 10.120155 11.714765 -0.390540 -3.566542 9.283831 -3.567170 9.361869 0.001691 67 C -1.190404 11.403025 9.943361 0.586995 23.201015 0.24871871E+03 0.51348716E+04 7.452371 5.575183 0.110173 2.099653 0.999536 22.067950 61.360226 0.633059 0.468642 -1.023279 0.061398 0.017738 -0.060817 0.088221 0.038469 0.056546 0.085057 -0.040352 0.103751 -0.072545 -0.060003 0.132548 8.637522 8.255389 -0.114783 -2.207649 9.160082 -3.881458 8.497094 0.002016 68 C -0.817304 4.257430 10.826350 -0.131475 29.349069 0.40445929E+03 0.93488259E+04 8.258231 6.728372 0.113038 2.019028 0.999686 28.713731 82.140936 0.631317 0.419736 -1.060940 0.013093 0.002787 0.014462 0.019706 0.007954 -0.018525 0.021755 0.036845 0.055787 -0.040657 0.004879 0.035778 8.909620 8.742611 -0.099582 3.253465 10.740078 -0.785687 7.246171 0.000212 69 C -0.784428 5.641260 10.837251 0.142675 31.088108 0.37742622E+03 0.85525546E+04 8.754455 6.610249 0.029488 2.041402 0.999399 25.504102 71.639456 0.622598 0.434145 -1.054712 0.053690 -0.007729 0.052181 0.075267 0.014187 -0.048470 0.008878 0.081962 0.065024 -0.059120 -0.015604 0.074725 10.120281 9.553457 -0.857349 4.872604 11.445398 -1.305123 9.361989 0.001690 70 C -1.634608 6.509961 9.943361 0.586985 23.201971 0.24873041E+03 0.51351848E+04 7.452626 5.575352 0.110093 2.099616 0.999536 22.068541 61.362732 0.633041 0.468648 -1.023273 -0.046055 0.044298 -0.060822 0.088219 -0.001752 -0.101923 0.006450 0.086792 0.103730 -0.072545 -0.059986 0.132532 8.637838 8.834847 0.449190 4.465492 8.581228 0.028900 8.497438 0.002013 71 C 4.367110 10.405873 10.826350 -0.131482 29.349413 0.40446448E+03 0.93489756E+04 8.258282 6.728403 0.113040 2.019026 0.999686 28.713992 82.141807 0.631317 0.419735 -1.060940 -0.008964 0.009948 0.014463 0.019710 -0.019932 -0.009581 -0.026920 -0.004635 0.055779 -0.040659 0.004884 0.035775 8.909686 10.154516 0.914706 -0.946332 9.328304 3.210479 7.246239 0.000211 72 C 3.152240 9.742429 10.837251 0.142671 31.087981 0.37742345E+03 0.85524776E+04 8.754442 6.610231 0.029460 2.041396 0.999399 25.504030 71.639234 0.622597 0.434146 -1.054711 -0.020151 0.050363 0.052175 0.075264 -0.042587 0.016557 -0.046422 -0.016418 0.065029 -0.059122 -0.015616 0.074739 10.120282 10.229854 1.247925 -1.305997 10.768981 4.872403 9.362009 0.001692 73 C 2.825012 8.571802 9.943361 0.586994 23.201444 0.24872262E+03 0.51349792E+04 7.452488 5.575242 0.110141 2.099638 0.999536 22.068192 61.361310 0.633052 0.468644 -1.023276 -0.015341 -0.062031 -0.060824 0.088220 -0.036709 0.045382 -0.091492 -0.046435 0.103734 -0.072543 -0.059992 0.132535 8.637690 9.033493 -0.334367 -2.257709 8.382298 3.852699 8.497278 0.002014 74 C 11.195306 1.420909 10.826350 -0.131481 29.349195 0.40446040E+03 0.93488672E+04 8.258273 6.728386 0.113021 2.019021 0.999686 28.713850 82.141612 0.631315 0.419737 -1.060938 0.004129 0.012731 0.014470 0.019711 0.011976 -0.028105 -0.005168 -0.032206 0.055781 -0.040660 0.004880 0.035780 8.909677 10.326933 -0.815111 2.307160 9.155852 2.424830 7.246247 0.000211 75 C 10.013311 2.141295 10.837251 0.142675 31.087754 0.37742109E+03 0.85524000E+04 8.754353 6.610179 0.029323 2.041350 0.999399 25.503940 71.638587 0.622605 0.434142 -1.054715 0.033534 0.042625 0.052184 0.075263 0.028406 -0.031928 -0.037553 -0.065547 0.065041 -0.059124 -0.015621 0.074745 10.120155 11.714765 -0.390540 3.566543 9.283831 3.567170 9.361870 0.001692 76 C 8.835904 1.839369 9.943361 0.586995 23.201015 0.24871870E+03 0.51348715E+04 7.452371 5.575183 0.110173 2.099653 0.999536 22.067950 61.360224 0.633059 0.468642 -1.023279 -0.061398 -0.017738 -0.060817 0.088221 0.038469 -0.056546 -0.085057 -0.040352 0.103751 -0.072545 -0.060003 0.132548 8.637522 8.255389 -0.114783 2.207649 9.160082 3.881458 8.497094 0.002015 77 C 8.462804 8.984964 10.826350 -0.131475 29.349068 0.40445927E+03 0.93488251E+04 8.258230 6.728371 0.113038 2.019028 0.999686 28.713730 82.140930 0.631317 0.419736 -1.060940 -0.013093 -0.002787 0.014462 0.019707 0.007954 0.018524 -0.021755 0.036845 0.055787 -0.040657 0.004879 0.035778 8.909619 8.742610 -0.099582 -3.253465 10.740077 0.785688 7.246170 0.000212 78 C 8.429928 7.601134 10.837251 0.142675 31.088107 0.37742621E+03 0.85525544E+04 8.754455 6.610249 0.029488 2.041402 0.999399 25.504101 71.639456 0.622598 0.434145 -1.054712 -0.053690 0.007729 0.052181 0.075267 0.014187 0.048470 -0.008878 0.081962 0.065023 -0.059120 -0.015604 0.074725 10.120281 9.553457 -0.857348 -4.872604 11.445398 1.305123 9.361989 0.001690 79 C 9.280108 6.732433 9.943361 0.586985 23.201965 0.24873035E+03 0.51351830E+04 7.452624 5.575351 0.110097 2.099617 0.999536 22.068537 61.362713 0.633041 0.468648 -1.023273 0.046055 -0.044298 -0.060822 0.088219 -0.001752 0.101923 -0.006449 0.086792 0.103729 -0.072545 -0.059986 0.132531 8.637836 8.834845 0.449190 -4.465490 8.581226 -0.028900 8.497436 0.002013 80 C 3.278390 2.836521 10.826350 -0.131482 29.349417 0.40446452E+03 0.93489767E+04 8.258283 6.728403 0.113039 2.019026 0.999686 28.713994 82.141814 0.631317 0.419735 -1.060940 0.008964 -0.009948 0.014462 0.019710 -0.019932 0.009581 0.026920 -0.004634 0.055779 -0.040659 0.004884 0.035775 8.909687 10.154516 0.914706 0.946332 9.328305 -3.210479 7.246239 0.000211 81 C 4.493260 3.499965 10.837251 0.142671 31.087982 0.37742344E+03 0.85524772E+04 8.754442 6.610231 0.029461 2.041396 0.999399 25.504030 71.639234 0.622598 0.434146 -1.054711 0.020151 -0.050363 0.052175 0.075264 -0.042587 -0.016557 0.046422 -0.016418 0.065029 -0.059122 -0.015617 0.074739 10.120282 10.229854 1.247925 1.305996 10.768982 -4.872404 9.362009 0.001691 82 C 4.820488 4.670592 9.943361 0.586994 23.201464 0.24872285E+03 0.51349855E+04 7.452494 5.575245 0.110132 2.099634 0.999536 22.068208 61.361382 0.633051 0.468645 -1.023276 0.015341 0.062031 -0.060824 0.088220 -0.036709 -0.045382 0.091492 -0.046435 0.103734 -0.072543 -0.059992 0.132535 8.637697 9.033500 -0.334368 2.257711 8.382305 -3.852703 8.497286 0.002014 83 C 3.549806 11.821485 3.039850 -0.131479 29.349078 0.40445906E+03 0.93488196E+04 8.258233 6.728367 0.113045 2.019030 0.999686 28.713728 82.140936 0.631318 0.419736 -1.060940 0.004130 -0.012732 0.014466 0.019708 -0.011977 -0.028104 0.005166 -0.032204 0.055783 -0.040659 0.004881 0.035778 8.909631 10.326921 0.815113 2.307166 9.155769 -2.424781 7.246202 0.000211 84 C 2.367811 11.101099 3.050751 0.142682 31.087715 0.37741929E+03 0.85523552E+04 8.754378 6.610183 0.029343 2.041360 0.999399 25.503870 71.638546 0.622602 0.434144 -1.054713 0.033534 -0.042628 0.052180 0.075262 -0.028405 -0.031929 0.037551 -0.065551 0.065036 -0.059125 -0.015618 0.074743 10.120208 11.714805 0.390496 3.566599 9.283864 -3.567218 9.361954 0.001691 85 C 1.190404 11.403025 2.156861 0.586987 23.201673 0.24872604E+03 0.51350726E+04 7.452570 5.575306 0.110165 2.099645 0.999536 22.068367 61.362142 0.633043 0.468649 -1.023273 -0.061392 0.017737 -0.060819 0.088219 -0.038467 -0.056545 0.085053 -0.040354 0.103755 -0.072542 -0.060001 0.132544 8.637779 8.255609 0.114763 2.207737 9.160355 -3.881617 8.497373 0.002015 86 C 0.817304 4.257430 3.039850 -0.131479 29.349157 0.40446108E+03 0.93488728E+04 8.258233 6.728378 0.113049 2.019032 0.999686 28.713790 82.140995 0.631318 0.419735 -1.060941 -0.013094 0.002786 0.014464 0.019708 -0.007956 0.018526 0.021757 0.036842 0.055782 -0.040659 0.004880 0.035778 8.909621 8.742621 0.099568 -3.253463 10.740072 -0.785667 7.246170 0.000211 87 C 0.784428 5.641260 3.050751 0.142666 31.087917 0.37742463E+03 0.85525006E+04 8.754388 6.610214 0.029534 2.041416 0.999399 25.504030 71.638938 0.622603 0.434142 -1.054715 -0.053692 -0.007730 0.052182 0.075270 -0.014187 0.048473 0.008877 0.081963 0.065026 -0.059121 -0.015607 0.074728 10.120189 9.553361 0.857324 -4.872534 11.445315 -1.305092 9.361891 0.001692 88 C 1.634608 6.509961 2.156861 0.586990 23.201279 0.24872255E+03 0.51349743E+04 7.452458 5.575249 0.110075 2.099620 0.999536 22.068064 61.360824 0.633050 0.468646 -1.023276 0.046056 0.044301 -0.060827 0.088225 0.001750 0.101927 0.006450 0.086797 0.103728 -0.072549 -0.059988 0.132536 8.637625 8.834616 -0.449187 -4.465338 8.581051 0.028903 8.497206 0.002016 89 C -4.367110 10.405873 3.039850 -0.131480 29.349303 0.40446187E+03 0.93489128E+04 8.258297 6.728400 0.113026 2.019021 0.999686 28.713946 82.142031 0.631314 0.419737 -1.060938 0.008967 0.009950 0.014460 0.019710 0.019934 0.009576 -0.026919 -0.004635 0.055778 -0.040657 0.004883 0.035774 8.909705 10.154544 -0.914682 0.946367 9.328306 3.210491 7.246266 0.000211 90 C -3.152240 9.742429 3.050751 0.142675 31.087946 0.37742359E+03 0.85524804E+04 8.754423 6.610224 0.029426 2.041383 0.999399 25.504054 71.639271 0.622599 0.434145 -1.054712 0.020153 0.050366 0.052170 0.075264 0.042587 -0.016558 -0.046423 -0.016418 0.065036 -0.059123 -0.015618 0.074740 10.120242 10.229846 -1.247949 1.305978 10.768930 4.872354 9.361951 0.001691 91 C -2.825012 8.571802 2.156861 0.586991 23.201855 0.24872829E+03 0.51351246E+04 7.452560 5.575298 0.110003 2.099585 0.999536 22.068471 61.362231 0.633050 0.468643 -1.023277 0.015341 -0.062025 -0.060828 0.088218 0.036711 -0.045380 -0.091499 -0.046435 0.103736 -0.072549 -0.059993 0.132542 8.637765 9.033564 0.334364 2.257723 8.382374 3.852735 8.497357 0.002015 92 C 4.095694 1.420909 3.039850 -0.131479 29.349078 0.40445904E+03 0.93488191E+04 8.258233 6.728367 0.113045 2.019030 0.999686 28.713729 82.140941 0.631317 0.419736 -1.060940 -0.004130 0.012732 0.014466 0.019708 -0.011977 0.028104 -0.005166 -0.032204 0.055783 -0.040659 0.004881 0.035778 8.909631 10.326922 0.815110 -2.307169 9.155769 2.424781 7.246203 0.000211 93 C 5.277689 2.141295 3.050751 0.142682 31.087710 0.37741926E+03 0.85523543E+04 8.754376 6.610183 0.029343 2.041360 0.999399 25.503869 71.638541 0.622602 0.434144 -1.054713 -0.033534 0.042628 0.052180 0.075262 -0.028405 0.031929 -0.037551 -0.065551 0.065036 -0.059125 -0.015618 0.074743 10.120206 11.714803 0.390496 -3.566598 9.283863 3.567217 9.361952 0.001691 94 C 6.455096 1.839369 2.156861 0.586987 23.201674 0.24872606E+03 0.51350733E+04 7.452571 5.575307 0.110162 2.099644 0.999536 22.068369 61.362155 0.633043 0.468649 -1.023273 0.061392 -0.017737 -0.060819 0.088219 -0.038467 0.056545 -0.085053 -0.040354 0.103755 -0.072543 -0.060001 0.132544 8.637780 8.255610 0.114764 -2.207738 9.160356 3.881617 8.497374 0.002015 95 C 6.828196 8.984964 3.039850 -0.131479 29.349159 0.40446110E+03 0.93488737E+04 8.258233 6.728378 0.113048 2.019032 0.999686 28.713792 82.141004 0.631318 0.419735 -1.060941 0.013094 -0.002786 0.014464 0.019708 -0.007956 -0.018526 -0.021757 0.036842 0.055782 -0.040659 0.004880 0.035778 8.909621 8.742622 0.099567 3.253463 10.740072 0.785667 7.246171 0.000211 96 C 6.861072 7.601134 3.050751 0.142666 31.087925 0.37742474E+03 0.85525040E+04 8.754389 6.610215 0.029532 2.041416 0.999399 25.504035 71.638956 0.622603 0.434142 -1.054715 0.053692 0.007730 0.052182 0.075270 -0.014187 -0.048473 -0.008877 0.081963 0.065026 -0.059121 -0.015607 0.074728 10.120190 9.553363 0.857323 4.872534 11.445317 1.305092 9.361891 0.001692 97 C 6.010892 6.732433 2.156861 0.586990 23.201278 0.24872255E+03 0.51349742E+04 7.452457 5.575248 0.110077 2.099621 0.999536 22.068062 61.360810 0.633051 0.468646 -1.023276 -0.046056 -0.044301 -0.060827 0.088225 0.001750 -0.101927 -0.006450 0.086797 0.103728 -0.072549 -0.059988 0.132536 8.637623 8.834615 -0.449187 4.465337 8.581050 -0.028903 8.497205 0.002016 98 C 12.012610 2.836521 3.039850 -0.131480 29.349303 0.40446186E+03 0.93489128E+04 8.258297 6.728400 0.113026 2.019021 0.999686 28.713946 82.142032 0.631314 0.419737 -1.060938 -0.008967 -0.009950 0.014460 0.019710 0.019934 -0.009576 0.026919 -0.004635 0.055778 -0.040657 0.004883 0.035774 8.909705 10.154544 -0.914682 -0.946367 9.328305 -3.210491 7.246266 0.000211 99 C 10.797740 3.499965 3.050751 0.142675 31.087946 0.37742360E+03 0.85524807E+04 8.754423 6.610224 0.029427 2.041383 0.999399 25.504054 71.639270 0.622599 0.434145 -1.054712 -0.020153 -0.050366 0.052170 0.075264 0.042587 0.016558 0.046423 -0.016418 0.065036 -0.059123 -0.015618 0.074740 10.120242 10.229846 -1.247948 -1.305979 10.768929 -4.872354 9.361950 0.001691 100 C 10.470512 4.670592 2.156861 0.586991 23.201844 0.24872816E+03 0.51351212E+04 7.452557 5.575296 0.110005 2.099586 0.999536 22.068463 61.362198 0.633050 0.468643 -1.023277 -0.015341 0.062025 -0.060828 0.088218 0.036711 0.045380 0.091499 -0.046435 0.103736 -0.072549 -0.059993 0.132542 8.637761 9.033560 0.334364 -2.257722 8.382370 -3.852733 8.497354 0.002015 101 C 11.195306 1.420909 4.746650 -0.131481 29.349196 0.40446041E+03 0.93488675E+04 8.258273 6.728386 0.113021 2.019021 0.999686 28.713851 82.141616 0.631315 0.419737 -1.060938 0.004129 0.012731 -0.014470 0.019711 0.011976 0.028105 0.005168 -0.032206 0.055781 -0.040660 0.004880 0.035780 8.909678 10.326933 -0.815111 -2.307160 9.155853 -2.424830 7.246247 0.000211 102 C 10.013311 2.141295 4.735749 0.142675 31.087753 0.37742107E+03 0.85523994E+04 8.754353 6.610179 0.029324 2.041350 0.999399 25.503939 71.638584 0.622605 0.434142 -1.054715 0.033534 0.042625 -0.052184 0.075263 0.028406 0.031928 0.037553 -0.065547 0.065041 -0.059124 -0.015621 0.074745 10.120155 11.714765 -0.390540 -3.566542 9.283832 -3.567170 9.361869 0.001692 103 C 8.835904 1.839369 5.629639 0.586995 23.201019 0.24871875E+03 0.51348728E+04 7.452371 5.575183 0.110172 2.099652 0.999536 22.067953 61.360236 0.633059 0.468642 -1.023279 -0.061398 -0.017738 0.060817 0.088221 0.038469 0.056546 0.085057 -0.040352 0.103751 -0.072545 -0.060003 0.132548 8.637523 8.255390 -0.114782 -2.207649 9.160083 -3.881459 8.497095 0.002015 104 C 8.462804 8.984964 4.746650 -0.131475 29.349068 0.40445926E+03 0.93488249E+04 8.258231 6.728372 0.113038 2.019028 0.999686 28.713730 82.140933 0.631317 0.419736 -1.060939 -0.013093 -0.002787 -0.014462 0.019706 0.007954 -0.018525 0.021755 0.036845 0.055787 -0.040657 0.004879 0.035778 8.909620 8.742611 -0.099582 3.253465 10.740078 -0.785687 7.246171 0.000212 105 C 8.429928 7.601134 4.735749 0.142675 31.088108 0.37742622E+03 0.85525546E+04 8.754455 6.610249 0.029487 2.041402 0.999399 25.504102 71.639458 0.622598 0.434145 -1.054712 -0.053690 0.007729 -0.052181 0.075267 0.014187 -0.048470 0.008878 0.081962 0.065024 -0.059121 -0.015604 0.074725 10.120281 9.553457 -0.857349 4.872604 11.445398 -1.305123 9.361989 0.001690 106 C 9.280108 6.732433 5.629639 0.586985 23.201975 0.24873046E+03 0.51351861E+04 7.452627 5.575352 0.110093 2.099616 0.999536 22.068544 61.362743 0.633041 0.468648 -1.023273 0.046055 -0.044298 0.060822 0.088219 -0.001752 -0.101923 0.006450 0.086792 0.103730 -0.072545 -0.059986 0.132532 8.637839 8.834849 0.449190 4.465492 8.581228 0.028900 8.497439 0.002013 107 C 3.278390 2.836521 4.746650 -0.131482 29.349412 0.40446447E+03 0.93489751E+04 8.258281 6.728402 0.113040 2.019026 0.999686 28.713991 82.141799 0.631317 0.419735 -1.060941 0.008964 -0.009948 -0.014462 0.019710 -0.019932 -0.009581 -0.026920 -0.004635 0.055779 -0.040659 0.004884 0.035775 8.909685 10.154515 0.914705 -0.946332 9.328303 3.210478 7.246238 0.000211 108 C 4.493260 3.499965 4.735749 0.142671 31.087982 0.37742345E+03 0.85524774E+04 8.754441 6.610231 0.029461 2.041396 0.999399 25.504030 71.639230 0.622598 0.434146 -1.054711 0.020151 -0.050363 -0.052175 0.075264 -0.042587 0.016557 -0.046422 -0.016418 0.065029 -0.059122 -0.015616 0.074739 10.120281 10.229854 1.247924 -1.305998 10.768981 4.872403 9.362009 0.001691 109 C 4.820488 4.670592 5.629639 0.586994 23.201447 0.24872265E+03 0.51349801E+04 7.452489 5.575242 0.110141 2.099637 0.999536 22.068194 61.361319 0.633052 0.468644 -1.023276 0.015341 0.062031 0.060824 0.088220 -0.036709 0.045382 -0.091492 -0.046435 0.103734 -0.072543 -0.059992 0.132535 8.637690 9.033494 -0.334368 -2.257709 8.382299 3.852700 8.497279 0.002014 110 C -3.549806 11.821485 4.746650 -0.131481 29.349194 0.40446038E+03 0.93488667E+04 8.258273 6.728386 0.113021 2.019021 0.999686 28.713849 82.141611 0.631315 0.419737 -1.060938 -0.004129 -0.012731 -0.014470 0.019711 0.011976 -0.028105 -0.005168 -0.032206 0.055781 -0.040660 0.004880 0.035780 8.909677 10.326933 -0.815111 2.307160 9.155853 2.424830 7.246247 0.000211 111 C -2.367811 11.101099 4.735749 0.142675 31.087753 0.37742107E+03 0.85523994E+04 8.754353 6.610179 0.029324 2.041350 0.999399 25.503939 71.638582 0.622605 0.434142 -1.054715 -0.033534 -0.042625 -0.052184 0.075263 0.028406 -0.031928 -0.037553 -0.065547 0.065041 -0.059124 -0.015621 0.074745 10.120155 11.714764 -0.390540 3.566542 9.283832 3.567171 9.361869 0.001692 112 C -1.190404 11.403025 5.629639 0.586995 23.201011 0.24871865E+03 0.51348700E+04 7.452369 5.575182 0.110174 2.099653 0.999536 22.067947 61.360212 0.633059 0.468642 -1.023279 0.061398 0.017738 0.060817 0.088221 0.038469 -0.056546 -0.085057 -0.040352 0.103751 -0.072545 -0.060003 0.132548 8.637520 8.255388 -0.114783 2.207648 9.160081 3.881457 8.497092 0.002015 113 C -0.817304 4.257430 4.746650 -0.131475 29.349066 0.40445922E+03 0.93488237E+04 8.258230 6.728371 0.113038 2.019028 0.999686 28.713729 82.140928 0.631317 0.419736 -1.060940 0.013093 0.002787 -0.014462 0.019706 0.007954 0.018525 -0.021755 0.036845 0.055787 -0.040657 0.004879 0.035778 8.909619 8.742610 -0.099581 -3.253465 10.740077 0.785687 7.246170 0.000212 114 C -0.784428 5.641260 4.735749 0.142675 31.088109 0.37742624E+03 0.85525551E+04 8.754455 6.610250 0.029487 2.041402 0.999399 25.504102 71.639460 0.622598 0.434145 -1.054712 0.053690 -0.007729 -0.052181 0.075267 0.014187 0.048470 -0.008878 0.081962 0.065024 -0.059120 -0.015604 0.074725 10.120282 9.553458 -0.857348 -4.872605 11.445399 1.305123 9.361990 0.001690 115 C -1.634608 6.509961 5.629639 0.586985 23.201969 0.24873039E+03 0.51351841E+04 7.452625 5.575351 0.110096 2.099617 0.999536 22.068539 61.362723 0.633041 0.468648 -1.023273 -0.046055 0.044298 0.060822 0.088219 -0.001752 0.101923 -0.006449 0.086792 0.103729 -0.072545 -0.059986 0.132531 8.637837 8.834847 0.449190 -4.465491 8.581227 -0.028900 8.497437 0.002013 116 C 4.367110 10.405873 4.746650 -0.131482 29.349421 0.40446459E+03 0.93489789E+04 8.258283 6.728403 0.113039 2.019026 0.999686 28.713997 82.141825 0.631317 0.419735 -1.060941 -0.008964 0.009948 -0.014462 0.019710 -0.019932 0.009581 0.026920 -0.004634 0.055779 -0.040659 0.004884 0.035775 8.909687 10.154517 0.914706 0.946332 9.328305 -3.210480 7.246240 0.000211 117 C 3.152240 9.742429 4.735749 0.142671 31.087987 0.37742348E+03 0.85524785E+04 8.754443 6.610231 0.029460 2.041396 0.999399 25.504032 71.639244 0.622597 0.434146 -1.054711 -0.020151 0.050363 -0.052175 0.075264 -0.042587 -0.016557 0.046422 -0.016418 0.065029 -0.059122 -0.015617 0.074739 10.120284 10.229856 1.247925 1.305997 10.768984 -4.872405 9.362011 0.001691 118 C 2.825012 8.571802 5.629639 0.586994 23.201468 0.24872289E+03 0.51349867E+04 7.452495 5.575246 0.110131 2.099634 0.999536 22.068211 61.361399 0.633051 0.468645 -1.023276 -0.015341 -0.062031 0.060824 0.088220 -0.036709 -0.045382 0.091492 -0.046435 0.103735 -0.072543 -0.059992 0.132535 8.637699 9.033502 -0.334369 2.257712 8.382307 -3.852705 8.497288 0.002014 119 C 3.099868 1.789710 11.679750 -0.045891 28.142566 0.37603362E+03 0.85180735E+04 8.022337 6.474239 0.251077 2.073474 0.999792 27.433835 77.193059 0.646858 0.418006 -1.064130 0.024244 0.013995 -0.000002 0.027993 0.003476 -0.009959 0.017248 0.004015 -0.014965 -0.023246 0.006508 0.016737 8.762749 9.717827 0.098703 1.724355 9.603889 -2.986687 6.966531 0.000022 120 C 7.645500 9.662975 11.679750 -0.045885 28.142338 0.37603083E+03 0.85179940E+04 8.022299 6.474222 0.251064 2.073473 0.999792 27.433677 77.192525 0.646858 0.418006 -1.064130 -0.000000 -0.027992 0.000000 0.027992 -0.000000 0.019918 -0.000000 -0.008024 -0.014954 -0.023245 0.006504 0.016741 8.762696 9.546819 -0.000010 -3.448668 9.774799 0.000012 6.966471 0.000021 121 C 12.191132 1.789710 11.679750 -0.045895 28.142623 0.37603450E+03 0.85181092E+04 8.022393 6.474279 0.251065 2.073470 0.999792 27.433871 77.193554 0.646851 0.418010 -1.064126 -0.024246 0.013993 0.000004 0.027995 -0.003476 -0.009960 -0.017248 0.004016 -0.014966 -0.023247 0.006509 0.016738 8.762812 9.717869 -0.098678 1.724377 9.603970 2.986736 6.966598 0.000021 122 C 4.545632 11.452684 11.679750 -0.045892 28.142565 0.37603364E+03 0.85180740E+04 8.022337 6.474240 0.251077 2.073474 0.999792 27.433836 77.193064 0.646858 0.418006 -1.064130 -0.024244 -0.013995 -0.000002 0.027993 0.003476 0.009959 -0.017248 0.004015 -0.014965 -0.023246 0.006508 0.016737 8.762749 9.717827 0.098703 -1.724355 9.603889 2.986687 6.966531 0.000022 123 C 0.000000 3.579419 11.679750 -0.045885 28.142338 0.37603082E+03 0.85179936E+04 8.022299 6.474222 0.251064 2.073474 0.999792 27.433676 77.192522 0.646858 0.418006 -1.064130 0.000000 0.027992 0.000000 0.027992 -0.000000 -0.019918 0.000000 -0.008024 -0.014954 -0.023245 0.006504 0.016741 8.762696 9.546820 -0.000010 3.448668 9.774798 -0.000012 6.966471 0.000021 124 C -4.545632 11.452684 11.679750 -0.045895 28.142623 0.37603450E+03 0.85181091E+04 8.022392 6.474278 0.251065 2.073470 0.999792 27.433871 77.193550 0.646851 0.418010 -1.064126 0.024246 -0.013993 0.000004 0.027995 -0.003476 0.009960 0.017248 0.004016 -0.014966 -0.023247 0.006509 0.016738 8.762811 9.717869 -0.098678 -1.724376 9.603969 -2.986736 6.966597 0.000022 125 C 4.545632 11.452684 3.893250 -0.045891 28.142565 0.37603362E+03 0.85180737E+04 8.022337 6.474240 0.251076 2.073474 0.999792 27.433835 77.193062 0.646858 0.418006 -1.064130 -0.024244 -0.013995 0.000002 0.027993 0.003476 -0.009959 0.017248 0.004015 -0.014965 -0.023246 0.006508 0.016737 8.762750 9.717827 0.098703 1.724355 9.603890 -2.986688 6.966532 0.000022 126 C 0.000000 3.579419 3.893250 -0.045885 28.142341 0.37603086E+03 0.85179947E+04 8.022300 6.474222 0.251064 2.073473 0.999792 27.433678 77.192527 0.646858 0.418006 -1.064130 0.000000 0.027992 -0.000000 0.027992 -0.000000 0.019918 -0.000000 -0.008024 -0.014954 -0.023245 0.006504 0.016741 8.762697 9.546820 -0.000010 -3.448669 9.774799 0.000012 6.966471 0.000021 127 C -4.545632 11.452684 3.893250 -0.045895 28.142623 0.37603448E+03 0.85181086E+04 8.022393 6.474278 0.251065 2.073470 0.999792 27.433870 77.193548 0.646851 0.418010 -1.064126 0.024246 -0.013993 -0.000004 0.027995 -0.003476 -0.009960 -0.017248 0.004016 -0.014966 -0.023247 0.006509 0.016738 8.762812 9.717869 -0.098679 1.724376 9.603970 2.986736 6.966597 0.000021 128 C 3.099868 1.789710 3.893250 -0.045892 28.142566 0.37603363E+03 0.85180737E+04 8.022337 6.474240 0.251077 2.073474 0.999792 27.433835 77.193060 0.646858 0.418006 -1.064130 0.024244 0.013995 0.000002 0.027993 0.003476 0.009959 -0.017247 0.004015 -0.014965 -0.023246 0.006508 0.016737 8.762750 9.717829 0.098702 -1.724356 9.603889 2.986687 6.966531 0.000022 129 C 7.645500 9.662975 3.893250 -0.045885 28.142339 0.37603082E+03 0.85179937E+04 8.022299 6.474222 0.251064 2.073474 0.999792 27.433676 77.192519 0.646858 0.418006 -1.064130 -0.000000 -0.027992 -0.000000 0.027992 -0.000000 -0.019918 0.000000 -0.008024 -0.014954 -0.023245 0.006504 0.016741 8.762696 9.546820 -0.000010 3.448668 9.774798 -0.000012 6.966471 0.000021 130 C 12.191132 1.789710 3.893250 -0.045895 28.142624 0.37603450E+03 0.85181092E+04 8.022393 6.474279 0.251065 2.073470 0.999792 27.433871 77.193553 0.646851 0.418010 -1.064126 -0.024246 0.013993 -0.000004 0.027995 -0.003476 0.009960 0.017248 0.004016 -0.014966 -0.023247 0.006509 0.016738 8.762812 9.717869 -0.098678 -1.724377 9.603970 -2.986736 6.966598 0.000021 131 N 5.478383 3.162946 11.679750 -0.329062 43.117266 0.60961186E+03 0.15362565E+05 10.289239 8.062608 -0.136471 1.948183 0.998920 30.124122 85.355010 0.607809 0.399879 -1.091363 -0.156293 -0.090243 -0.000003 0.180475 -0.081691 -0.018051 0.031267 -0.094349 0.215923 -0.130321 0.028419 0.101902 11.844367 11.107652 -0.978358 3.341594 12.237535 -5.787860 12.187914 0.000720 132 N 7.645500 6.916502 11.679750 -0.329053 43.115242 0.60957649E+03 0.15361459E+05 10.288959 8.062401 -0.136822 1.948092 0.998916 30.123262 85.352120 0.607813 0.399882 -1.091360 0.000001 0.180466 0.000000 0.180466 -0.000002 0.036087 0.000001 0.188597 0.215865 -0.130276 0.028412 0.101864 11.844022 12.801843 0.000007 -6.682904 10.542780 -0.000008 12.187442 0.000720 133 N 9.812617 3.162946 11.679750 -0.329053 43.117388 0.60961538E+03 0.15362674E+05 10.289242 8.062623 -0.136487 1.948175 0.998920 30.124220 85.355310 0.607809 0.399879 -1.091363 0.156292 -0.090245 0.000009 0.180475 0.081687 -0.018050 -0.031264 -0.094350 0.215922 -0.130318 0.028421 0.101897 11.844346 11.107660 0.978334 3.341575 12.237510 5.787812 12.187867 0.000720 134 N 2.167117 10.079448 11.679750 -0.329062 43.117270 0.60961193E+03 0.15362568E+05 10.289240 8.062609 -0.136472 1.948183 0.998920 30.124124 85.355023 0.607808 0.399879 -1.091363 0.156293 0.090243 -0.000003 0.180475 -0.081691 0.018051 -0.031267 -0.094349 0.215923 -0.130321 0.028419 0.101902 11.844369 11.107655 -0.978358 -3.341595 12.237536 5.787860 12.187915 0.000720 135 N 0.000000 6.325892 11.679750 -0.329054 43.115251 0.60957661E+03 0.15361463E+05 10.288961 8.062402 -0.136823 1.948092 0.998916 30.123266 85.352138 0.607813 0.399882 -1.091360 -0.000001 -0.180466 0.000000 0.180466 -0.000002 -0.036087 -0.000000 0.188596 0.215865 -0.130276 0.028412 0.101864 11.844024 12.801846 0.000007 6.682906 10.542782 0.000008 12.187445 0.000720 136 N -2.167117 10.079448 11.679750 -0.329053 43.117379 0.60961525E+03 0.15362670E+05 10.289240 8.062622 -0.136486 1.948176 0.998920 30.124216 85.355291 0.607809 0.399878 -1.091363 -0.156292 0.090245 0.000009 0.180475 0.081687 0.018050 0.031264 -0.094350 0.215922 -0.130318 0.028421 0.101897 11.844343 11.107657 0.978334 -3.341574 12.237508 -5.787811 12.187864 0.000720 137 N 2.167117 10.079448 3.893250 -0.329062 43.117276 0.60961197E+03 0.15362569E+05 10.289241 8.062609 -0.136472 1.948183 0.998920 30.124125 85.355029 0.607808 0.399879 -1.091363 0.156293 0.090243 0.000003 0.180475 -0.081691 -0.018051 0.031267 -0.094349 0.215923 -0.130321 0.028419 0.101902 11.844371 11.107656 -0.978359 3.341596 12.237539 -5.787863 12.187918 0.000720 138 N 0.000000 6.325892 3.893250 -0.329053 43.115247 0.60957654E+03 0.15361461E+05 10.288961 8.062401 -0.136822 1.948092 0.998916 30.123263 85.352127 0.607813 0.399882 -1.091360 -0.000001 -0.180465 -0.000000 0.180465 -0.000002 0.036087 0.000001 0.188597 0.215865 -0.130276 0.028412 0.101864 11.844024 12.801847 0.000008 -6.682907 10.542780 -0.000009 12.187445 0.000720 139 N -2.167117 10.079448 3.893250 -0.329053 43.117385 0.60961532E+03 0.15362672E+05 10.289242 8.062623 -0.136486 1.948176 0.998920 30.124218 85.355300 0.607809 0.399879 -1.091363 -0.156292 0.090245 -0.000009 0.180475 0.081687 -0.018050 -0.031264 -0.094350 0.215922 -0.130318 0.028421 0.101897 11.844345 11.107658 0.978335 3.341575 12.237511 5.787814 12.187867 0.000720 140 N 5.478383 3.162946 3.893250 -0.329062 43.117269 0.60961191E+03 0.15362567E+05 10.289240 8.062608 -0.136471 1.948183 0.998920 30.124123 85.355017 0.607809 0.399879 -1.091363 -0.156293 -0.090243 0.000003 0.180475 -0.081691 0.018051 -0.031267 -0.094349 0.215923 -0.130321 0.028419 0.101902 11.844369 11.107655 -0.978359 -3.341596 12.237536 5.787861 12.187915 0.000720 141 N 7.645500 6.916502 3.893250 -0.329054 43.115257 0.60957669E+03 0.15361465E+05 10.288962 8.062402 -0.136823 1.948092 0.998916 30.123268 85.352143 0.607813 0.399882 -1.091360 0.000001 0.180466 -0.000000 0.180466 -0.000002 -0.036087 -0.000001 0.188596 0.215865 -0.130276 0.028412 0.101864 11.844025 12.801848 0.000007 6.682908 10.542782 0.000009 12.187446 0.000720 142 N 9.812617 3.162946 3.893250 -0.329053 43.117381 0.60961525E+03 0.15362670E+05 10.289241 8.062622 -0.136486 1.948176 0.998920 30.124216 85.355294 0.607809 0.399879 -1.091363 0.156292 -0.090245 -0.000009 0.180475 0.081687 0.018050 0.031264 -0.094350 0.215922 -0.130318 0.028421 0.101897 11.844345 11.107658 0.978335 -3.341575 12.237510 -5.787813 12.187866 0.000720 143 O 7.439836 2.639209 13.341389 -0.598685 37.518825 0.61405514E+03 0.15264999E+05 8.884314 7.732952 0.258378 2.112882 0.997749 28.787534 77.026916 0.674687 0.365186 -1.133789 -0.012760 -0.016753 0.047343 0.051816 0.039233 -0.070435 0.072539 -0.040943 -0.085680 -0.128845 0.045920 0.082925 9.385726 10.658119 3.644939 -0.636979 10.396038 -1.871401 7.103021 0.002228 144 O 6.359527 0.826325 14.138727 -0.534402 37.728745 0.51099005E+03 0.12123822E+05 8.940407 6.971361 0.312620 2.159186 0.997429 27.078741 70.617298 0.723811 0.356660 -1.141329 0.011924 0.038816 -0.018728 0.044717 -0.028545 -0.038309 -0.002803 -0.093901 0.091522 -0.082764 0.033955 0.048810 10.589203 6.498423 -1.855818 2.171741 12.439160 -6.332502 12.830026 0.031254 145 O 6.211204 5.479703 13.341389 -0.598660 37.516672 0.61401373E+03 0.15263730E+05 8.884059 7.732762 0.257848 2.112745 0.997742 28.786403 77.023579 0.674685 0.365193 -1.133782 -0.008109 0.019423 0.047327 0.051796 -0.037345 0.097995 0.024747 -0.047470 -0.085638 -0.128805 0.045921 0.082884 9.385435 7.304751 -1.708911 -1.302187 13.748654 1.487308 7.102900 0.002226 146 O 5.181355 7.321720 14.138727 -0.534433 37.726771 0.51095971E+03 0.12122913E+05 8.940125 6.971174 0.312720 2.159242 0.997429 27.077949 70.614517 0.723818 0.356662 -1.141328 0.027651 -0.029708 -0.018728 0.044698 -0.026404 0.016721 0.034611 0.096432 0.091506 -0.082804 0.033991 0.048813 10.588839 12.560727 -1.644460 -6.569699 6.376237 1.285434 12.829551 0.031262 147 O 9.285460 5.123482 13.341389 -0.598674 37.518532 0.61404628E+03 0.15264748E+05 8.884354 7.732967 0.258062 2.112800 0.997746 28.787088 77.026058 0.674676 0.365193 -1.133782 0.020881 -0.002701 0.047329 0.051801 -0.001892 -0.027562 -0.097261 0.088436 -0.085639 -0.128831 0.045943 0.082888 9.385784 13.618254 -1.935973 1.939301 7.435955 0.384038 7.103144 0.002229 148 O 11.395618 5.094349 14.138727 -0.534387 37.728336 0.51098310E+03 0.12123604E+05 8.940293 6.971276 0.312745 2.159226 0.997430 27.078678 70.616746 0.723822 0.356656 -1.141333 -0.039572 -0.009093 -0.018723 0.044712 0.054952 0.021600 -0.031768 -0.002494 0.091514 -0.082786 0.033984 0.048801 10.589059 9.346674 3.500260 4.398177 9.590643 5.046940 12.829861 0.031258 149 O 0.205664 10.603185 13.341389 -0.598685 37.518862 0.61405589E+03 0.15265023E+05 8.884321 7.732958 0.258373 2.112881 0.997749 28.787545 77.026970 0.674686 0.365186 -1.133788 0.012760 0.016753 0.047343 0.051816 0.039233 0.070435 -0.072539 -0.040943 -0.085679 -0.128845 0.045920 0.082925 9.385734 10.658128 3.644942 0.636980 10.396048 1.871404 7.103027 0.002228 150 O 1.285973 12.416069 14.138727 -0.534402 37.728751 0.51099013E+03 0.12123824E+05 8.940408 6.971361 0.312621 2.159186 0.997429 27.078743 70.617304 0.723811 0.356660 -1.141329 -0.011924 -0.038816 -0.018728 0.044717 -0.028546 0.038309 0.002803 -0.093902 0.091522 -0.082765 0.033955 0.048810 10.589204 6.498423 -1.855817 -2.171741 12.439162 6.332503 12.830027 0.031254 151 O 1.434296 7.762691 13.341389 -0.598659 37.516680 0.61401387E+03 0.15263734E+05 8.884059 7.732761 0.257853 2.112746 0.997742 28.786411 77.023597 0.674685 0.365193 -1.133782 0.008109 -0.019423 0.047327 0.051796 -0.037345 -0.097995 -0.024747 -0.047470 -0.085639 -0.128805 0.045922 0.082883 9.385435 7.304751 -1.708911 1.302186 13.748655 -1.487308 7.102899 0.002225 152 O 2.464145 5.920674 14.138727 -0.534433 37.726773 0.51095973E+03 0.12122914E+05 8.940125 6.971174 0.312721 2.159242 0.997429 27.077951 70.614520 0.723818 0.356662 -1.141328 -0.027652 0.029708 -0.018728 0.044698 -0.026404 -0.016721 -0.034611 0.096431 0.091506 -0.082803 0.033991 0.048812 10.588838 12.560726 -1.644460 6.569699 6.376237 -1.285434 12.829551 0.031262 153 O -1.639960 8.118912 13.341389 -0.598674 37.518523 0.61404611E+03 0.15264743E+05 8.884352 7.732966 0.258064 2.112800 0.997746 28.787084 77.026043 0.674676 0.365193 -1.133782 -0.020881 0.002701 0.047329 0.051801 -0.001892 0.027562 0.097261 0.088436 -0.085639 -0.128831 0.045943 0.082888 9.385782 13.618251 -1.935973 -1.939300 7.435954 -0.384038 7.103142 0.002229 154 O -3.750118 8.148045 14.138727 -0.534387 37.728331 0.51098305E+03 0.12123602E+05 8.940292 6.971276 0.312746 2.159226 0.997430 27.078678 70.616743 0.723822 0.356656 -1.141333 0.039572 0.009093 -0.018723 0.044712 0.054952 -0.021600 0.031768 -0.002494 0.091514 -0.082785 0.033984 0.048801 10.589057 9.346672 3.500259 -4.398176 9.590641 -5.046939 12.829858 0.031258 155 O -0.205664 10.603185 10.018111 -0.598718 37.519032 0.61406074E+03 0.15265195E+05 8.884441 7.733070 0.258209 2.112839 0.997748 28.787343 77.026919 0.674670 0.365194 -1.133781 -0.012751 0.016760 -0.047347 0.051819 -0.039225 0.070432 0.072544 -0.040939 -0.085670 -0.128840 0.045911 0.082930 9.385854 10.658270 -3.644965 0.636967 10.396168 -1.871414 7.103124 0.002227 156 O -1.285973 12.416069 9.220773 -0.534392 37.727585 0.51097378E+03 0.12123322E+05 8.940183 6.971220 0.312765 2.159239 0.997429 27.078430 70.615836 0.723824 0.356657 -1.141333 0.011927 -0.038811 0.018736 0.044716 0.028549 0.038311 -0.002808 -0.093925 0.091509 -0.082776 0.033967 0.048808 10.588901 6.498270 1.855746 -2.171655 12.438813 -6.332273 12.829621 0.031263 157 O -1.434296 7.762691 10.018111 -0.598649 37.516842 0.61401610E+03 0.15263785E+05 8.884006 7.732708 0.258002 2.112783 0.997743 28.786712 77.024101 0.674697 0.365187 -1.133788 -0.008108 -0.019430 -0.047316 0.051789 0.037348 -0.097986 0.024749 -0.047473 -0.085637 -0.128799 0.045923 0.082876 9.385386 7.304710 1.708926 1.302188 13.748592 1.487331 7.102855 0.002229 158 O -2.464145 5.920674 9.220773 -0.534402 37.728600 0.51098715E+03 0.12123735E+05 8.940381 6.971340 0.312611 2.159186 0.997429 27.078682 70.617082 0.723812 0.356659 -1.141329 0.027653 0.029719 0.018727 0.044705 0.026384 -0.016723 0.034584 0.096406 0.091524 -0.082771 0.033961 0.048810 10.589168 12.561118 1.644499 6.569957 6.376388 1.285469 12.829997 0.031257 159 O 1.639960 8.118912 10.018111 -0.598685 37.518150 0.61403773E+03 0.15264487E+05 8.884331 7.732942 0.258117 2.112827 0.997746 28.786745 77.025089 0.674673 0.365196 -1.133779 0.020883 0.002691 -0.047331 0.051804 0.001891 0.027563 -0.097254 0.088430 -0.085620 -0.128822 0.045935 0.082886 9.385770 13.618257 1.935966 -1.939304 7.435934 0.384048 7.103119 0.002229 160 O 3.750118 8.148045 9.220773 -0.534385 37.729279 0.51099732E+03 0.12124041E+05 8.940501 6.971419 0.312657 2.159198 0.997429 27.078834 70.617756 0.723806 0.356660 -1.141328 -0.039574 0.009086 0.018726 0.044714 -0.054936 -0.021579 -0.031771 -0.002501 0.091520 -0.082764 0.033955 0.048809 10.589330 9.346901 -3.500369 -4.398309 9.590890 5.047103 12.830199 0.031258 161 O 7.851164 2.639209 10.018111 -0.598718 37.519036 0.61406082E+03 0.15265198E+05 8.884442 7.733071 0.258210 2.112839 0.997748 28.787343 77.026922 0.674670 0.365194 -1.133781 0.012751 -0.016760 -0.047347 0.051819 -0.039225 -0.070432 -0.072544 -0.040939 -0.085670 -0.128840 0.045911 0.082930 9.385855 10.658272 -3.644966 -0.636967 10.396169 1.871414 7.103125 0.002227 162 O 8.931473 0.826325 9.220773 -0.534392 37.727583 0.51097374E+03 0.12123321E+05 8.940183 6.971219 0.312765 2.159239 0.997430 27.078430 70.615834 0.723824 0.356657 -1.141333 -0.011927 0.038811 0.018736 0.044717 0.028549 -0.038311 0.002808 -0.093925 0.091509 -0.082776 0.033967 0.048808 10.588901 6.498270 1.855746 2.171654 12.438813 6.332273 12.829620 0.031263 163 O 9.079796 5.479703 10.018111 -0.598649 37.516817 0.61401559E+03 0.15263769E+05 8.884001 7.732704 0.258007 2.112784 0.997743 28.786704 77.024063 0.674697 0.365186 -1.133789 0.008108 0.019431 -0.047316 0.051789 0.037348 0.097986 -0.024749 -0.047472 -0.085637 -0.128799 0.045923 0.082875 9.385380 7.304706 1.708925 -1.302187 13.748584 -1.487330 7.102851 0.002229 164 O 10.109645 7.321720 9.220773 -0.534403 37.728606 0.51098724E+03 0.12123738E+05 8.940383 6.971341 0.312610 2.159186 0.997429 27.078681 70.617086 0.723812 0.356660 -1.141329 -0.027653 -0.029719 0.018727 0.044705 0.026384 0.016724 -0.034583 0.096405 0.091524 -0.082770 0.033960 0.048810 10.589170 12.561121 1.644499 -6.569959 6.376389 -1.285469 12.830000 0.031257 165 O 6.005540 5.123482 10.018111 -0.598686 37.518244 0.61403965E+03 0.15264548E+05 8.884349 7.732957 0.258104 2.112823 0.997746 28.786779 77.025236 0.674672 0.365196 -1.133779 -0.020883 -0.002691 -0.047331 0.051804 0.001891 -0.027564 0.097255 0.088430 -0.085620 -0.128823 0.045936 0.082887 9.385789 13.618286 1.935969 1.939311 7.435948 -0.384050 7.103134 0.002229 166 O 3.895382 5.094349 9.220773 -0.534386 37.729289 0.51099740E+03 0.12124044E+05 8.940503 6.971420 0.312659 2.159199 0.997429 27.078835 70.617764 0.723806 0.356661 -1.141328 0.039574 -0.009086 0.018726 0.044714 -0.054938 0.021580 0.031771 -0.002500 0.091520 -0.082766 0.033957 0.048809 10.589334 9.346905 -3.500370 4.398312 9.590893 -5.047106 12.830203 0.031258 167 O 0.205664 10.603185 2.231611 -0.598685 37.518830 0.61405533E+03 0.15265005E+05 8.884316 7.732954 0.258377 2.112882 0.997749 28.787536 77.026931 0.674687 0.365186 -1.133789 0.012760 0.016753 -0.047343 0.051816 0.039233 -0.070435 0.072539 -0.040943 -0.085679 -0.128845 0.045920 0.082925 9.385728 10.658123 3.644939 -0.636976 10.396038 -1.871399 7.103021 0.002228 168 O 1.285973 12.416069 1.434273 -0.534402 37.728757 0.51099035E+03 0.12123830E+05 8.940409 6.971363 0.312620 2.159186 0.997429 27.078742 70.617302 0.723811 0.356660 -1.141329 -0.011924 -0.038816 0.018728 0.044717 -0.028546 -0.038309 -0.002802 -0.093901 0.091522 -0.082764 0.033954 0.048810 10.589206 6.498425 -1.855819 2.171743 12.439160 -6.332504 12.830033 0.031254 169 O 1.434296 7.762691 2.231611 -0.598658 37.516679 0.61401395E+03 0.15263736E+05 8.884057 7.732761 0.257852 2.112746 0.997742 28.786416 77.023608 0.674685 0.365193 -1.133782 0.008109 -0.019423 -0.047326 0.051796 -0.037345 0.097995 0.024747 -0.047470 -0.085639 -0.128805 0.045922 0.082883 9.385433 7.304749 -1.708909 -1.302185 13.748653 1.487304 7.102898 0.002226 170 O 2.464145 5.920674 1.434273 -0.534434 37.726804 0.51096029E+03 0.12122931E+05 8.940134 6.971180 0.312715 2.159240 0.997429 27.077948 70.614537 0.723817 0.356662 -1.141328 -0.027651 0.029708 0.018728 0.044698 -0.026404 0.016721 0.034611 0.096432 0.091506 -0.082804 0.033991 0.048812 10.588850 12.560738 -1.644459 -6.569708 6.376241 1.285434 12.829569 0.031262 171 O -1.639960 8.118912 2.231611 -0.598674 37.518533 0.61404641E+03 0.15264752E+05 8.884354 7.732968 0.258062 2.112800 0.997746 28.787091 77.026070 0.674676 0.365193 -1.133782 -0.020881 0.002701 -0.047329 0.051801 -0.001892 -0.027562 -0.097261 0.088436 -0.085639 -0.128831 0.045943 0.082888 9.385784 13.618253 -1.935975 1.939297 7.435956 0.384040 7.103143 0.002229 172 O -3.750118 8.148045 1.434273 -0.534387 37.728342 0.51098330E+03 0.12123609E+05 8.940294 6.971278 0.312745 2.159226 0.997430 27.078678 70.616744 0.723822 0.356656 -1.141333 0.039572 0.009093 0.018723 0.044712 0.054952 0.021600 -0.031768 -0.002494 0.091514 -0.082786 0.033984 0.048801 10.589061 9.346671 3.500259 4.398177 9.590645 5.046942 12.829866 0.031258 173 O 7.439836 2.639209 2.231611 -0.598685 37.518850 0.61405576E+03 0.15265019E+05 8.884320 7.732957 0.258373 2.112881 0.997749 28.787544 77.026964 0.674686 0.365186 -1.133788 -0.012760 -0.016753 -0.047343 0.051816 0.039233 0.070435 -0.072539 -0.040943 -0.085679 -0.128845 0.045920 0.082925 9.385732 10.658128 3.644941 0.636977 10.396043 1.871400 7.103025 0.002228 174 O 6.359527 0.826325 1.434273 -0.534402 37.728759 0.51099036E+03 0.12123831E+05 8.940410 6.971363 0.312620 2.159186 0.997429 27.078742 70.617303 0.723811 0.356660 -1.141329 0.011924 0.038816 0.018728 0.044717 -0.028546 0.038309 0.002803 -0.093902 0.091522 -0.082765 0.033955 0.048810 10.589207 6.498425 -1.855819 -2.171743 12.439161 6.332504 12.830034 0.031254 175 O 6.211204 5.479703 2.231611 -0.598659 37.516651 0.61401338E+03 0.15263719E+05 8.884054 7.732758 0.257852 2.112746 0.997742 28.786400 77.023559 0.674685 0.365193 -1.133782 -0.008109 0.019423 -0.047327 0.051796 -0.037345 -0.097995 -0.024747 -0.047470 -0.085638 -0.128805 0.045921 0.082883 9.385430 7.304747 -1.708908 1.302185 13.748648 -1.487303 7.102895 0.002225 176 O 5.181355 7.321720 1.434273 -0.534432 37.726769 0.51095978E+03 0.12122915E+05 8.940125 6.971175 0.312721 2.159242 0.997429 27.077945 70.614503 0.723818 0.356662 -1.141328 0.027651 -0.029708 0.018728 0.044698 -0.026404 -0.016721 -0.034611 0.096431 0.091506 -0.082803 0.033991 0.048812 10.588838 12.560725 -1.644458 6.569699 6.376236 -1.285432 12.829554 0.031262 177 O 9.285460 5.123482 2.231611 -0.598674 37.518502 0.61404578E+03 0.15264733E+05 8.884349 7.732964 0.258063 2.112800 0.997746 28.787077 77.026019 0.674676 0.365193 -1.133782 0.020880 -0.002701 -0.047329 0.051801 -0.001892 0.027562 0.097261 0.088436 -0.085639 -0.128831 0.045943 0.082888 9.385779 13.618244 -1.935974 -1.939295 7.435952 -0.384039 7.103139 0.002229 178 O 11.395618 5.094349 1.434273 -0.534387 37.728338 0.51098326E+03 0.12123608E+05 8.940293 6.971277 0.312745 2.159226 0.997430 27.078677 70.616739 0.723822 0.356656 -1.141333 -0.039572 -0.009093 0.018723 0.044712 0.054952 -0.021600 0.031768 -0.002494 0.091514 -0.082785 0.033984 0.048801 10.589059 9.346670 3.500259 -4.398176 9.590644 -5.046941 12.829864 0.031258 179 O 7.851164 2.639209 5.554889 -0.598718 37.519052 0.61406117E+03 0.15265209E+05 8.884445 7.733074 0.258207 2.112838 0.997748 28.787349 77.026950 0.674669 0.365194 -1.133781 0.012751 -0.016760 0.047347 0.051819 -0.039225 0.070432 0.072544 -0.040939 -0.085670 -0.128841 0.045911 0.082930 9.385859 10.658275 -3.644967 0.636967 10.396173 -1.871415 7.103128 0.002227 180 O 8.931473 0.826325 6.352227 -0.534392 37.727582 0.51097373E+03 0.12123321E+05 8.940182 6.971218 0.312767 2.159239 0.997430 27.078433 70.615836 0.723824 0.356656 -1.141333 -0.011927 0.038811 -0.018736 0.044717 0.028549 0.038311 -0.002808 -0.093925 0.091509 -0.082776 0.033968 0.048808 10.588899 6.498269 1.855745 -2.171654 12.438811 -6.332272 12.829618 0.031263 181 O 9.079796 5.479703 5.554889 -0.598649 37.516844 0.61401615E+03 0.15263787E+05 8.884007 7.732709 0.258002 2.112783 0.997743 28.786713 77.024106 0.674697 0.365187 -1.133788 0.008108 0.019430 0.047316 0.051789 0.037348 -0.097986 0.024749 -0.047473 -0.085637 -0.128799 0.045923 0.082875 9.385386 7.304711 1.708926 1.302188 13.748592 1.487331 7.102855 0.002229 182 O 10.109645 7.321720 6.352227 -0.534402 37.728605 0.51098721E+03 0.12123737E+05 8.940382 6.971340 0.312612 2.159187 0.997429 27.078684 70.617088 0.723812 0.356659 -1.141329 -0.027653 -0.029719 -0.018727 0.044705 0.026384 -0.016723 0.034583 0.096406 0.091525 -0.082771 0.033961 0.048810 10.589168 12.561119 1.644499 6.569958 6.376388 1.285470 12.829998 0.031257 183 O 6.005540 5.123482 5.554889 -0.598685 37.518156 0.61403786E+03 0.15264491E+05 8.884332 7.732943 0.258117 2.112827 0.997746 28.786749 77.025101 0.674673 0.365196 -1.133779 -0.020883 -0.002691 0.047331 0.051804 0.001891 0.027563 -0.097254 0.088430 -0.085620 -0.128822 0.045936 0.082886 9.385770 13.618258 1.935966 -1.939305 7.435934 0.384048 7.103119 0.002230 184 O 3.895382 5.094349 6.352227 -0.534385 37.729283 0.51099737E+03 0.12124043E+05 8.940502 6.971419 0.312656 2.159198 0.997429 27.078834 70.617760 0.723806 0.356661 -1.141328 0.039574 -0.009086 -0.018726 0.044714 -0.054936 -0.021579 -0.031771 -0.002501 0.091520 -0.082764 0.033955 0.048809 10.589332 9.346902 -3.500370 -4.398310 9.590892 5.047104 12.830200 0.031258 185 O -0.205664 10.603185 5.554889 -0.598718 37.519029 0.61406069E+03 0.15265194E+05 8.884441 7.733070 0.258209 2.112839 0.997748 28.787340 77.026911 0.674670 0.365194 -1.133781 -0.012751 0.016760 0.047347 0.051819 -0.039225 -0.070432 -0.072544 -0.040939 -0.085670 -0.128840 0.045911 0.082930 9.385854 10.658270 -3.644965 -0.636967 10.396168 1.871414 7.103124 0.002227 186 O -1.285973 12.416069 6.352227 -0.534393 37.727591 0.51097387E+03 0.12123325E+05 8.940185 6.971221 0.312764 2.159238 0.997430 27.078432 70.615843 0.723824 0.356657 -1.141333 0.011927 -0.038811 -0.018736 0.044717 0.028549 -0.038311 0.002808 -0.093925 0.091509 -0.082776 0.033967 0.048808 10.588903 6.498271 1.855746 2.171655 12.438815 6.332275 12.829623 0.031263 187 O -1.434296 7.762691 5.554889 -0.598649 37.516821 0.61401570E+03 0.15263773E+05 8.884002 7.732705 0.258005 2.112784 0.997743 28.786705 77.024070 0.674697 0.365186 -1.133789 -0.008108 -0.019431 0.047316 0.051789 0.037348 0.097986 -0.024749 -0.047472 -0.085636 -0.128799 0.045923 0.082875 9.385381 7.304707 1.708925 -1.302187 13.748585 -1.487330 7.102852 0.002229 188 O -2.464145 5.920674 6.352227 -0.534402 37.728598 0.51098712E+03 0.12123734E+05 8.940380 6.971339 0.312612 2.159187 0.997429 27.078683 70.617081 0.723812 0.356659 -1.141329 0.027653 0.029719 -0.018727 0.044705 0.026384 0.016723 -0.034583 0.096405 0.091524 -0.082770 0.033961 0.048810 10.589166 12.561117 1.644498 -6.569956 6.376387 -1.285469 12.829995 0.031257 189 O 1.639960 8.118912 5.554889 -0.598685 37.518246 0.61403969E+03 0.15264549E+05 8.884348 7.732956 0.258104 2.112823 0.997746 28.786782 77.025242 0.674672 0.365196 -1.133779 0.020883 0.002691 0.047331 0.051804 0.001891 -0.027564 0.097255 0.088430 -0.085620 -0.128823 0.045936 0.082887 9.385789 13.618285 1.935969 1.939310 7.435948 -0.384049 7.103133 0.002229 190 O 3.750118 8.148045 6.352227 -0.534386 37.729305 0.51099764E+03 0.12124051E+05 8.940506 6.971421 0.312658 2.159199 0.997429 27.078840 70.617784 0.723806 0.356661 -1.141328 -0.039574 0.009086 -0.018726 0.044714 -0.054938 0.021580 0.031771 -0.002501 0.091520 -0.082766 0.033957 0.048809 10.589337 9.346908 -3.500372 4.398314 9.590896 -5.047108 12.830208 0.031258 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 24.000009 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 66876 The rms potential error without charges in kcal/mol is= 12.90784 The rms potential error with partial charges in kcal/mol is= 0.56117 The RRMSE value at monopole order= 0.04348 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55652 The RRMSE value at monopole order with cloud penetration is= 0.04311 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.01165 The RRMSE value at dipole order= 0.07838 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.96540 The RRMSE value at dipole order with cloud penetration= 0.07479 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.